##TITLE= aniline and acetanilide IR
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=2
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= aniline
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##LONGDATE= 2012/03/22 15:38:25.0156 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= scan
##$MODELS=
<Models>
<ModelData id="aniline" type="MOL">
aniline
RLDSViewer          3D                             0

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.3252   -0.0001   -0.0755 N   0  0  0  0  0  0  0  0  0  1
   -0.9294    0.0000   -0.0138 C   0  0  0  0  0  0  0  0  0  2
   -0.2199   -1.1983   -0.0085 C   0  0  0  0  0  0  0  0  0  3
    1.1636   -1.1923    0.0041 C   0  0  0  0  0  0  0  0  0  4
    1.8692    0.0000    0.0116 C   0  0  0  0  0  0  0  0  0  5
    1.1635    1.1924    0.0040 C   0  0  0  0  0  0  0  0  0  6
   -0.2200    1.1984   -0.0084 C   0  0  0  0  0  0  0  0  0  7
   -0.7547    2.1327   -0.0207 H   0  0  0  0  0  0  0  0  0  8
    1.6919    2.1297    0.0087 H   0  0  0  0  0  0  0  0  0  9
    2.9440    0.0001    0.0221 H   0  0  0  0  0  0  0  0  0 10
    1.6921   -2.1296    0.0087 H   0  0  0  0  0  0  0  0  0 11
   -0.7546   -2.1328   -0.0207 H   0  0  0  0  0  0  0  0  0 12
   -2.7519    0.8204    0.2982 H   0  0  0  0  0  0  0  0  0 13
   -2.7519   -0.8205    0.2982 H   0  0  0  0  0  0  0  0  0 14
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  7  4  0  0  0
  2  3  4  0  0  0
  3 12  1  0  0  0
  3  4  4  0  0  0
  4  5  4  0  0  0
  4 11  1  0  0  0
  5 10  1  0  0  0
  5  6  4  0  0  0
  6  9  1  0  0  0
  6  7  4  0  0  0
  7  8  1  0  0  0
M  END
</ModelData>
<ModelData id="1anil" type="XYZVIB" baseModel="aniline" vibrationScale=".2">
14
Model[1]: E(RAM1)=0.366267345449E-01 A.U.;Convg=0.6457D-08;-V/T=1.0006;Energy=NaN;Range=M.O.s;PATH=Calculation 1;Input
N     0.00000    0.00000    0.00000
C     0.00000    0.00000    1.39725
C     1.19868    0.00000    2.10618
C     1.19381    0.04868    3.48885
C     0.00226    0.09820    4.19421
C    -1.19032    0.10047    3.48890
C    -1.19746    0.05197    2.10619
H    -2.13190    0.06085    1.57154
H    -2.12703    0.13949    4.01707
H     0.00309    0.13515    5.26838
H     2.13124    0.04709    4.01702
H     2.13261   -0.03169    1.57142
H    -0.82880   -0.37431   -0.40973
H     0.81171   -0.40994   -0.40977
14
Model[2]: E(RAM1)=0.366267345449E-01 A.U.;Convg=0.6457D-08;-V/T=1.0006;Energy=0.036626738;Range=M.O.s;PATH=Calculation 1;Standard
N    -2.32524   -0.00007   -0.07552
C    -0.92935    0.00001   -0.01381
C    -0.21990   -1.19835   -0.00848
C     1.16357   -1.19234    0.00409
C     1.86921    0.00004    0.01161
C     1.16348    1.19235    0.00404
C    -0.22003    1.19836   -0.00844
H    -0.75472    2.13274   -0.02067
H     1.69191    2.12971    0.00870
H     2.94397    0.00007    0.02214
H     1.69210   -2.12956    0.00868
H    -0.75459   -2.13277   -0.02069
H    -2.75194    0.82039    0.29820
H    -2.75189   -0.82050    0.29822
14
Model[3]: IRIntensity=0.9413 KM/Mole;ReducedMass=2.8272 AMU;ForceConstant=0.0242 mDyne/A;Frequency=120.6521 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552   -0.01000    0.00000    0.20000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000   -0.06000
C    -0.21990   -1.19835   -0.00848    0.00000    0.00000   -0.19000
C     1.16357   -1.19234    0.00409    0.00000    0.00000   -0.01000
C     1.86921    0.00004    0.01161    0.00000    0.00000    0.20000
C     1.16348    1.19235    0.00404    0.00000    0.00000   -0.01000
C    -0.22003    1.19836   -0.00844    0.00000    0.00000   -0.19000
H    -0.75472    2.13274   -0.02067    0.00000    0.00000   -0.41000
H     1.69191    2.12971    0.00870    0.00000    0.00000   -0.02000
H     2.94397    0.00007    0.02214   -0.01000    0.00000    0.58000
H     1.69210   -2.12956    0.00868    0.00000    0.00000   -0.02000
H    -0.75459   -2.13277   -0.02069    0.00000    0.00000   -0.41000
H    -2.75194    0.82039    0.29820    0.06000    0.00000    0.28000
H    -2.75189   -0.82050    0.29822    0.06000    0.00000    0.28000
14
Model[4]: IRIntensity=30.1055 KM/Mole;ReducedMass=1.0525 AMU;ForceConstant=0.0284 mDyne/A;Frequency=214.0885 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000   -0.04000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848    0.00000    0.00000    0.00000
C     1.16357   -1.19234    0.00409    0.00000    0.00000   -0.03000
C     1.86921    0.00004    0.01161    0.00000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.00000    0.00000    0.03000
C    -0.22003    1.19836   -0.00844    0.00000    0.00000    0.00000
H    -0.75472    2.13274   -0.02067    0.01000    0.00000   -0.01000
H     1.69191    2.12971    0.00870    0.00000    0.00000    0.09000
H     2.94397    0.00007    0.02214    0.00000    0.00000    0.00000
H     1.69210   -2.12956    0.00868    0.00000    0.00000   -0.09000
H    -0.75459   -2.13277   -0.02069   -0.01000    0.00000    0.01000
H    -2.75194    0.82039    0.29820   -0.01000    0.25000   -0.65000
H    -2.75189   -0.82050    0.29822    0.01000    0.25000    0.65000
14
Model[5]: IRIntensity=0.2792 KM/Mole;ReducedMass=1.9399 AMU;ForceConstant=0.0859 mDyne/A;Frequency=274.1192 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.01000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848    0.00000    0.00000    0.15000
C     1.16357   -1.19234    0.00409    0.00000    0.00000   -0.14000
C     1.86921    0.00004    0.01161    0.00000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.00000    0.00000    0.14000
C    -0.22003    1.19836   -0.00844    0.00000    0.00000   -0.15000
H    -0.75472    2.13274   -0.02067    0.00000    0.00000   -0.48000
H     1.69191    2.12971    0.00870    0.00000    0.00000    0.46000
H     2.94397    0.00007    0.02214    0.00000    0.00000    0.00000
H     1.69210   -2.12956    0.00868    0.00000    0.00000   -0.46000
H    -0.75459   -2.13277   -0.02069    0.00000    0.00000    0.48000
H    -2.75194    0.82039    0.29820    0.00000   -0.05000    0.12000
H    -2.75189   -0.82050    0.29822    0.00000   -0.05000   -0.12000
14
Model[6]: IRIntensity=25.8286 KM/Mole;ReducedMass=2.0113 AMU;ForceConstant=0.2040 mDyne/A;Frequency=414.8951 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.01000    0.00000   -0.07000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.21000
C    -0.21990   -1.19835   -0.00848    0.00000    0.00000    0.05000
C     1.16357   -1.19234    0.00409    0.00000    0.00000   -0.10000
C     1.86921    0.00004    0.01161    0.00000    0.00000    0.12000
C     1.16348    1.19235    0.00404    0.00000    0.00000   -0.10000
C    -0.22003    1.19836   -0.00844    0.00000    0.00000    0.05000
H    -0.75472    2.13274   -0.02067    0.00000    0.00000   -0.19000
H     1.69191    2.12971    0.00870    0.01000    0.00000   -0.58000
H     2.94397    0.00007    0.02214    0.00000    0.00000    0.30000
H     1.69210   -2.12956    0.00868    0.01000    0.00000   -0.58000
H    -0.75459   -2.13277   -0.02069    0.00000    0.00000   -0.19000
H    -2.75194    0.82039    0.29820   -0.08000    0.00000   -0.18000
H    -2.75189   -0.82050    0.29822   -0.08000    0.00000   -0.18000
14
Model[7]: IRIntensity=0.3614 KM/Mole;ReducedMass=3.0295 AMU;ForceConstant=0.3440 mDyne/A;Frequency=438.9840 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.26000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000   -0.19000    0.00000
C    -0.21990   -1.19835   -0.00848    0.05000   -0.15000    0.00000
C     1.16357   -1.19234    0.00409    0.08000    0.02000    0.00000
C     1.86921    0.00004    0.01161    0.00000    0.07000    0.00000
C     1.16348    1.19235    0.00404   -0.08000    0.02000    0.00000
C    -0.22003    1.19836   -0.00844   -0.05000   -0.15000    0.00000
H    -0.75472    2.13274   -0.02067   -0.14000   -0.19000   -0.01000
H     1.69191    2.12971    0.00870   -0.20000    0.09000    0.00000
H     2.94397    0.00007    0.02214    0.00000    0.17000    0.00000
H     1.69210   -2.12956    0.00868    0.20000    0.09000    0.00000
H    -0.75459   -2.13277   -0.02069    0.14000   -0.19000    0.01000
H    -2.75194    0.82039    0.29820    0.33000    0.43000    0.03000
H    -2.75189   -0.82050    0.29822   -0.33000    0.43000   -0.03000
14
Model[8]: IRIntensity=43.3693 KM/Mole;ReducedMass=1.4019 AMU;ForceConstant=0.2496 mDyne/A;Frequency=549.7513 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.01000    0.00000   -0.01000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.12000
C    -0.21990   -1.19835   -0.00848    0.00000    0.00000   -0.04000
C     1.16357   -1.19234    0.00409    0.00000    0.00000    0.09000
C     1.86921    0.00004    0.01161   -0.01000    0.00000   -0.06000
C     1.16348    1.19235    0.00404    0.00000    0.00000    0.09000
C    -0.22003    1.19836   -0.00844    0.00000    0.00000   -0.04000
H    -0.75472    2.13274   -0.02067    0.00000    0.00000   -0.57000
H     1.69191    2.12971    0.00870    0.00000    0.00000    0.04000
H     2.94397    0.00007    0.02214    0.00000    0.00000   -0.54000
H     1.69210   -2.12956    0.00868    0.00000    0.00000    0.04000
H    -0.75459   -2.13277   -0.02069    0.00000    0.00000   -0.57000
H    -2.75194    0.82039    0.29820   -0.03000    0.00000   -0.07000
H    -2.75189   -0.82050    0.29822   -0.03000    0.00000   -0.07000
14
Model[9]: IRIntensity=4.9793 KM/Mole;ReducedMass=6.6694 AMU;ForceConstant=1.2520 mDyne/A;Frequency=564.4555 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.35000    0.00000    0.04000
C    -0.92935    0.00001   -0.01381    0.27000    0.00000   -0.01000
C    -0.21990   -1.19835   -0.00848   -0.06000   -0.20000    0.00000
C     1.16357   -1.19234    0.00409   -0.10000   -0.17000   -0.01000
C     1.86921    0.00004    0.01161   -0.36000    0.00000    0.00000
C     1.16348    1.19235    0.00404   -0.10000    0.17000   -0.01000
C    -0.22003    1.19836   -0.00844   -0.06000    0.20000    0.00000
H    -0.75472    2.13274   -0.02067   -0.26000    0.08000    0.07000
H     1.69191    2.12971    0.00870    0.12000    0.04000    0.03000
H     2.94397    0.00007    0.02214   -0.35000    0.00000    0.07000
H     1.69210   -2.12956    0.00868    0.12000   -0.04000    0.03000
H    -0.75459   -2.13277   -0.02069   -0.26000   -0.08000    0.07000
H    -2.75194    0.82039    0.29820    0.26000    0.02000   -0.16000
H    -2.75189   -0.82050    0.29822    0.26000   -0.02000   -0.16000
14
Model[10]: IRIntensity=0.0272 KM/Mole;ReducedMass=6.2642 AMU;ForceConstant=1.5835 mDyne/A;Frequency=655.0200 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.08000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.09000    0.00000
C    -0.21990   -1.19835   -0.00848    0.23000    0.20000    0.00000
C     1.16357   -1.19234    0.00409    0.26000   -0.25000    0.00000
C     1.86921    0.00004    0.01161    0.00000   -0.13000    0.00000
C     1.16348    1.19235    0.00404   -0.26000   -0.25000    0.00000
C    -0.22003    1.19836   -0.00844   -0.23000    0.20000    0.00000
H    -0.75472    2.13274   -0.02067   -0.12000    0.25000   -0.01000
H     1.69191    2.12971    0.00870   -0.12000   -0.31000   -0.01000
H     2.94397    0.00007    0.02214    0.00000    0.35000    0.00000
H     1.69210   -2.12956    0.00868    0.12000   -0.31000    0.01000
H    -0.75459   -2.13277   -0.02069    0.12000    0.25000    0.01000
H    -2.75194    0.82039    0.29820    0.03000    0.10000   -0.01000
H    -2.75189   -0.82050    0.29822   -0.03000    0.10000    0.01000
14
Model[11]: IRIntensity=96.1013 KM/Mole;ReducedMass=1.3705 AMU;ForceConstant=0.3732 mDyne/A;Frequency=679.8033 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.03000    0.00000    0.03000
C    -0.92935    0.00001   -0.01381   -0.02000    0.00000    0.13000
C    -0.21990   -1.19835   -0.00848    0.00000    0.01000   -0.04000
C     1.16357   -1.19234    0.00409    0.00000    0.01000   -0.04000
C     1.86921    0.00004    0.01161    0.02000    0.00000   -0.07000
C     1.16348    1.19235    0.00404    0.00000   -0.01000   -0.04000
C    -0.22003    1.19836   -0.00844    0.00000   -0.01000   -0.04000
H    -0.75472    2.13274   -0.02067    0.01000    0.00000    0.04000
H     1.69191    2.12971    0.00870   -0.02000    0.00000    0.46000
H     2.94397    0.00007    0.02214    0.01000    0.00000    0.48000
H     1.69210   -2.12956    0.00868   -0.02000    0.00000    0.46000
H    -0.75459   -2.13277   -0.02069    0.01000    0.00000    0.04000
H    -2.75194    0.82039    0.29820   -0.17000    0.04000   -0.36000
H    -2.75189   -0.82050    0.29822   -0.17000   -0.04000   -0.36000
14
Model[12]: IRIntensity=371.8298 KM/Mole;ReducedMass=1.4616 AMU;ForceConstant=0.4663 mDyne/A;Frequency=735.8494 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.06000    0.00000    0.13000
C    -0.92935    0.00001   -0.01381   -0.03000    0.00000   -0.10000
C    -0.21990   -1.19835   -0.00848   -0.01000    0.01000   -0.01000
C     1.16357   -1.19234    0.00409   -0.01000    0.03000    0.02000
C     1.86921    0.00004    0.01161    0.03000    0.00000    0.06000
C     1.16348    1.19235    0.00404   -0.01000   -0.03000    0.02000
C    -0.22003    1.19836   -0.00844   -0.01000   -0.01000   -0.01000
H    -0.75472    2.13274   -0.02067    0.02000    0.01000    0.12000
H     1.69191    2.12971    0.00870   -0.03000   -0.01000   -0.23000
H     2.94397    0.00007    0.02214    0.03000    0.00000   -0.34000
H     1.69210   -2.12956    0.00868   -0.03000    0.01000   -0.24000
H    -0.75459   -2.13277   -0.02069    0.02000   -0.01000    0.12000
H    -2.75194    0.82039    0.29820   -0.23000    0.09000   -0.54000
H    -2.75189   -0.82050    0.29822   -0.23000   -0.09000   -0.54000
14
Model[13]: IRIntensity=0.0183 KM/Mole;ReducedMass=1.2554 AMU;ForceConstant=0.4269 mDyne/A;Frequency=759.6748 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.00000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848    0.00000    0.00000   -0.09000
C     1.16357   -1.19234    0.00409    0.00000    0.00000   -0.06000
C     1.86921    0.00004    0.01161    0.00000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.00000    0.00000    0.06000
C    -0.22003    1.19836   -0.00844    0.00000    0.00000    0.09000
H    -0.75472    2.13274   -0.02067    0.00000    0.00000   -0.53000
H     1.69191    2.12971    0.00870    0.01000    0.00000   -0.45000
H     2.94397    0.00007    0.02214    0.00000    0.00000    0.00000
H     1.69210   -2.12956    0.00868   -0.01000    0.00000    0.45000
H    -0.75459   -2.13277   -0.02069    0.00000    0.00000    0.53000
H    -2.75194    0.82039    0.29820    0.00000    0.00000   -0.01000
H    -2.75189   -0.82050    0.29822    0.00000    0.00000    0.01000
14
Model[14]: IRIntensity=38.9126 KM/Mole;ReducedMass=1.9811 AMU;ForceConstant=0.8456 mDyne/A;Frequency=851.1594 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552   -0.02000    0.00000   -0.04000
C    -0.92935    0.00001   -0.01381    0.01000    0.00000    0.16000
C    -0.21990   -1.19835   -0.00848    0.01000    0.00000   -0.14000
C     1.16357   -1.19234    0.00409    0.01000   -0.01000   -0.01000
C     1.86921    0.00004    0.01161   -0.02000    0.00000    0.13000
C     1.16348    1.19235    0.00404    0.01000    0.01000   -0.01000
C    -0.22003    1.19836   -0.00844    0.01000    0.00000   -0.14000
H    -0.75472    2.13274   -0.02067   -0.01000    0.00000    0.51000
H     1.69191    2.12971    0.00870    0.02000    0.00000    0.07000
H     2.94397    0.00007    0.02214   -0.01000    0.00000   -0.60000
H     1.69210   -2.12956    0.00868    0.02000    0.00000    0.07000
H    -0.75459   -2.13277   -0.02069   -0.01000    0.00000    0.51000
H    -2.75194    0.82039    0.29820    0.01000   -0.03000    0.09000
H    -2.75189   -0.82050    0.29822    0.01000    0.03000    0.09000
14
Model[15]: IRIntensity=0.0045 KM/Mole;ReducedMass=1.7545 AMU;ForceConstant=0.8306 mDyne/A;Frequency=896.3768 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.00000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848    0.00000    0.00000    0.12000
C     1.16357   -1.19234    0.00409    0.00000    0.00000   -0.14000
C     1.86921    0.00004    0.01161    0.00000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.00000    0.00000    0.14000
C    -0.22003    1.19836   -0.00844    0.00000    0.00000   -0.12000
H    -0.75472    2.13274   -0.02067    0.00000    0.00000    0.42000
H     1.69191    2.12971    0.00870    0.00000    0.00000   -0.54000
H     2.94397    0.00007    0.02214    0.00000    0.00000    0.00000
H     1.69210   -2.12956    0.00868    0.00000    0.00000    0.54000
H    -0.75459   -2.13277   -0.02069    0.00000    0.00000   -0.42000
H    -2.75194    0.82039    0.29820    0.00000    0.00000    0.00000
H    -2.75189   -0.82050    0.29822    0.00000    0.00000    0.00000
14
Model[16]: IRIntensity=6.6765 KM/Mole;ReducedMass=2.1834 AMU;ForceConstant=1.1051 mDyne/A;Frequency=926.8648 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552   -0.01000    0.00000   -0.01000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.05000
C    -0.21990   -1.19835   -0.00848    0.01000    0.00000   -0.09000
C     1.16357   -1.19234    0.00409    0.01000   -0.01000    0.16000
C     1.86921    0.00004    0.01161   -0.01000    0.00000   -0.18000
C     1.16348    1.19235    0.00404    0.01000    0.01000    0.16000
C    -0.22003    1.19836   -0.00844    0.01000    0.00000   -0.10000
H    -0.75472    2.13274   -0.02067    0.00000    0.00000    0.25000
H     1.69191    2.12971    0.00870    0.03000    0.01000   -0.49000
H     2.94397    0.00007    0.02214   -0.02000    0.00000    0.54000
H     1.69210   -2.12956    0.00868    0.03000   -0.01000   -0.49000
H    -0.75459   -2.13277   -0.02069    0.00000    0.00000    0.25000
H    -2.75194    0.82039    0.29820   -0.02000   -0.01000    0.01000
H    -2.75189   -0.82050    0.29822   -0.02000    0.01000    0.01000
14
Model[17]: IRIntensity=5.5241 KM/Mole;ReducedMass=4.3584 AMU;ForceConstant=2.3183 mDyne/A;Frequency=950.1689 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.21000    0.00000   -0.04000
C    -0.92935    0.00001   -0.01381    0.09000    0.00000    0.04000
C    -0.21990   -1.19835   -0.00848   -0.12000   -0.03000   -0.02000
C     1.16357   -1.19234    0.00409   -0.15000    0.23000    0.02000
C     1.86921    0.00004    0.01161    0.23000    0.00000   -0.01000
C     1.16348    1.19235    0.00404   -0.15000   -0.23000    0.02000
C    -0.22003    1.19836   -0.00844   -0.12000    0.03000   -0.02000
H    -0.75472    2.13274   -0.02067   -0.06000    0.07000    0.06000
H     1.69191    2.12971    0.00870   -0.41000   -0.08000   -0.04000
H     2.94397    0.00007    0.02214    0.21000    0.00000    0.03000
H     1.69210   -2.12956    0.00868   -0.41000    0.08000   -0.04000
H    -0.75459   -2.13277   -0.02069   -0.06000   -0.07000    0.06000
H    -2.75194    0.82039    0.29820    0.32000   -0.03000    0.19000
H    -2.75189   -0.82050    0.29822    0.32000    0.03000    0.19000
14
Model[18]: IRIntensity=1.9559 KM/Mole;ReducedMass=1.4384 AMU;ForceConstant=1.0272 mDyne/A;Frequency=1100.9202 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.05000    0.00000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848    0.02000    0.12000    0.00000
C     1.16357   -1.19234    0.00409    0.00000   -0.06000    0.00000
C     1.86921    0.00004    0.01161   -0.02000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.00000    0.06000    0.00000
C    -0.22003    1.19836   -0.00844    0.02000   -0.11000    0.00000
H    -0.75472    2.13274   -0.02067   -0.16000   -0.21000    0.00000
H     1.69191    2.12971    0.00870   -0.53000    0.35000   -0.01000
H     2.94397    0.00007    0.02214   -0.02000    0.00000    0.00000
H     1.69210   -2.12956    0.00868   -0.53000   -0.36000   -0.01000
H    -0.75459   -2.13277   -0.02069   -0.16000    0.21000    0.00000
H    -2.75194    0.82039    0.29820    0.07000    0.01000    0.00000
H    -2.75189   -0.82050    0.29822    0.06000   -0.01000    0.00000
14
Model[19]: IRIntensity=0.0949 KM/Mole;ReducedMass=1.1932 AMU;ForceConstant=0.8893 mDyne/A;Frequency=1124.6854 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.03000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.07000    0.00000
C    -0.21990   -1.19835   -0.00848    0.00000   -0.05000    0.00000
C     1.16357   -1.19234    0.00409   -0.01000   -0.05000    0.00000
C     1.86921    0.00004    0.01161    0.00000    0.04000    0.00000
C     1.16348    1.19235    0.00404    0.01000   -0.05000    0.00000
C    -0.22003    1.19836   -0.00844    0.00000   -0.05000    0.00000
H    -0.75472    2.13274   -0.02067    0.32000    0.13000    0.00000
H     1.69191    2.12971    0.00870   -0.51000    0.24000   -0.01000
H     2.94397    0.00007    0.02214    0.00000    0.06000    0.00000
H     1.69210   -2.12956    0.00868    0.50000    0.24000    0.01000
H    -0.75459   -2.13277   -0.02069   -0.32000    0.14000    0.00000
H    -2.75194    0.82039    0.29820   -0.22000   -0.08000   -0.04000
H    -2.75189   -0.82050    0.29822    0.22000   -0.08000    0.04000
14
Model[20]: IRIntensity=2.6093 KM/Mole;ReducedMass=1.0902 AMU;ForceConstant=0.8405 mDyne/A;Frequency=1143.9087 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.00000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848   -0.06000   -0.02000    0.00000
C     1.16357   -1.19234    0.00409    0.01000   -0.01000    0.00000
C     1.86921    0.00004    0.01161    0.00000    0.00000    0.00000
C     1.16348    1.19235    0.00404   -0.01000   -0.01000    0.00000
C    -0.22003    1.19836   -0.00844    0.06000   -0.02000    0.00000
H    -0.75472    2.13274   -0.02067    0.13000    0.02000    0.00000
H     1.69191    2.12971    0.00870    0.16000   -0.10000    0.00000
H     2.94397    0.00007    0.02214    0.00000    0.94000    0.00000
H     1.69210   -2.12956    0.00868   -0.16000   -0.10000    0.00000
H    -0.75459   -2.13277   -0.02069   -0.13000    0.02000    0.00000
H    -2.75194    0.82039    0.29820   -0.06000   -0.03000   -0.01000
H    -2.75189   -0.82050    0.29822    0.06000   -0.03000    0.01000
14
Model[21]: IRIntensity=0.8934 KM/Mole;ReducedMass=1.8001 AMU;ForceConstant=1.5297 mDyne/A;Frequency=1200.9835 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552   -0.07000    0.00000    0.01000
C    -0.92935    0.00001   -0.01381    0.04000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848   -0.04000   -0.11000    0.00000
C     1.16357   -1.19234    0.00409    0.04000   -0.06000    0.00000
C     1.86921    0.00004    0.01161    0.16000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.04000    0.06000    0.00000
C    -0.22003    1.19836   -0.00844   -0.04000    0.11000    0.00000
H    -0.75472    2.13274   -0.02067   -0.62000   -0.21000    0.00000
H     1.69191    2.12971    0.00870    0.00000    0.09000    0.00000
H     2.94397    0.00007    0.02214    0.16000    0.00000    0.00000
H     1.69210   -2.12956    0.00868    0.00000   -0.09000    0.00000
H    -0.75459   -2.13277   -0.02069   -0.62000    0.21000    0.00000
H    -2.75194    0.82039    0.29820   -0.12000   -0.01000   -0.03000
H    -2.75189   -0.82050    0.29822   -0.11000    0.01000   -0.02000
14
Model[22]: IRIntensity=0.0490 KM/Mole;ReducedMass=1.1328 AMU;ForceConstant=0.9796 mDyne/A;Frequency=1211.5158 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000   -0.09000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000   -0.03000    0.00000
C    -0.21990   -1.19835   -0.00848    0.00000    0.02000    0.00000
C     1.16357   -1.19234    0.00409    0.00000    0.00000    0.00000
C     1.86921    0.00004    0.01161    0.00000    0.01000    0.00000
C     1.16348    1.19235    0.00404    0.00000    0.00000    0.00000
C    -0.22003    1.19836   -0.00844    0.00000    0.02000    0.00000
H    -0.75472    2.13274   -0.02067    0.35000    0.22000    0.00000
H     1.69191    2.12971    0.00870   -0.04000    0.03000    0.00000
H     2.94397    0.00007    0.02214    0.00000    0.01000    0.00000
H     1.69210   -2.12956    0.00868    0.04000    0.03000    0.00000
H    -0.75459   -2.13277   -0.02069   -0.35000    0.22000    0.00000
H    -2.75194    0.82039    0.29820    0.53000    0.16000    0.10000
H    -2.75189   -0.82050    0.29822   -0.53000    0.16000   -0.10000
14
Model[23]: IRIntensity=0.1578 KM/Mole;ReducedMass=1.4253 AMU;ForceConstant=1.2483 mDyne/A;Frequency=1219.2003 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.05000    0.00000    0.00000
C    -0.92935    0.00001   -0.01381   -0.01000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848    0.01000    0.12000    0.00000
C     1.16357   -1.19234    0.00409   -0.02000    0.04000    0.00000
C     1.86921    0.00004    0.01161   -0.04000    0.00000    0.00000
C     1.16348    1.19235    0.00404   -0.02000   -0.04000    0.00000
C    -0.22003    1.19836   -0.00844    0.01000   -0.12000    0.00000
H    -0.75472    2.13274   -0.02067   -0.38000   -0.34000    0.00000
H     1.69191    2.12971    0.00870    0.37000   -0.27000    0.00000
H     2.94397    0.00007    0.02214   -0.04000    0.00000    0.00000
H     1.69210   -2.12956    0.00868    0.37000    0.27000    0.00000
H    -0.75459   -2.13277   -0.02069   -0.38000    0.34000    0.00000
H    -2.75194    0.82039    0.29820    0.07000    0.01000    0.00000
H    -2.75189   -0.82050    0.29822    0.07000   -0.01000    0.00000
14
Model[24]: IRIntensity=0.8186 KM/Mole;ReducedMass=1.3179 AMU;ForceConstant=1.3047 mDyne/A;Frequency=1296.2608 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.04000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000   -0.02000    0.00000
C    -0.21990   -1.19835   -0.00848    0.06000   -0.06000    0.00000
C     1.16357   -1.19234    0.00409    0.03000    0.02000    0.00000
C     1.86921    0.00004    0.01161    0.00000    0.09000    0.00000
C     1.16348    1.19235    0.00404   -0.03000    0.02000    0.00000
C    -0.22003    1.19836   -0.00844   -0.06000   -0.06000    0.00000
H    -0.75472    2.13274   -0.02067    0.41000    0.21000    0.00000
H     1.69191    2.12971    0.00870    0.37000   -0.21000    0.00000
H     2.94397    0.00007    0.02214    0.00000   -0.28000    0.00000
H     1.69210   -2.12956    0.00868   -0.37000   -0.21000    0.00000
H    -0.75459   -2.13277   -0.02069   -0.41000    0.21000    0.00000
H    -2.75194    0.82039    0.29820   -0.22000   -0.06000   -0.04000
H    -2.75189   -0.82050    0.29822    0.22000   -0.06000    0.04000
14
Model[25]: IRIntensity=25.4709 KM/Mole;ReducedMass=5.5314 AMU;ForceConstant=6.9371 mDyne/A;Frequency=1458.9627 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000   -0.03000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.22000    0.00000
C    -0.21990   -1.19835   -0.00848    0.23000   -0.09000    0.00000
C     1.16357   -1.19234    0.00409   -0.27000   -0.13000    0.00000
C     1.86921    0.00004    0.01161    0.00000    0.24000    0.00000
C     1.16348    1.19235    0.00404    0.27000   -0.13000    0.00000
C    -0.22003    1.19836   -0.00844   -0.23000   -0.09000    0.00000
H    -0.75472    2.13274   -0.02067   -0.31000   -0.13000   -0.01000
H     1.69191    2.12971    0.00870    0.17000   -0.08000    0.00000
H     2.94397    0.00007    0.02214    0.00000    0.36000    0.00000
H     1.69210   -2.12956    0.00868   -0.17000   -0.08000    0.00000
H    -0.75459   -2.13277   -0.02069    0.31000   -0.13000    0.01000
H    -2.75194    0.82039    0.29820    0.26000    0.10000    0.06000
H    -2.75189   -0.82050    0.29822   -0.26000    0.10000   -0.06000
14
Model[26]: IRIntensity=1.6582 KM/Mole;ReducedMass=4.2039 AMU;ForceConstant=5.5620 mDyne/A;Frequency=1498.5255 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552   -0.15000    0.00000    0.01000
C    -0.92935    0.00001   -0.01381    0.19000    0.00000   -0.01000
C    -0.21990   -1.19835   -0.00848    0.18000   -0.09000    0.00000
C     1.16357   -1.19234    0.00409    0.01000    0.22000    0.00000
C     1.86921    0.00004    0.01161   -0.21000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.01000   -0.23000    0.00000
C    -0.22003    1.19836   -0.00844    0.18000    0.09000    0.00000
H    -0.75472    2.13274   -0.02067   -0.24000   -0.17000    0.00000
H     1.69191    2.12971    0.00870   -0.39000    0.00000    0.00000
H     2.94397    0.00007    0.02214   -0.22000    0.00000    0.00000
H     1.69210   -2.12956    0.00868   -0.39000    0.00000    0.00000
H    -0.75459   -2.13277   -0.02069   -0.24000    0.17000    0.00000
H    -2.75194    0.82039    0.29820   -0.30000   -0.07000   -0.02000
H    -2.75189   -0.82050    0.29822   -0.30000    0.07000   -0.02000
14
Model[27]: IRIntensity=8.7255 KM/Mole;ReducedMass=4.8583 AMU;ForceConstant=7.3369 mDyne/A;Frequency=1600.9869 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000   -0.06000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.26000    0.00000
C    -0.21990   -1.19835   -0.00848   -0.21000   -0.07000    0.00000
C     1.16357   -1.19234    0.00409    0.18000   -0.12000    0.00000
C     1.86921    0.00004    0.01161    0.00000    0.30000    0.00000
C     1.16348    1.19235    0.00404   -0.18000   -0.12000    0.00000
C    -0.22003    1.19836   -0.00844    0.21000   -0.07000    0.00000
H    -0.75472    2.13274   -0.02067   -0.17000   -0.28000    0.00000
H     1.69191    2.12971    0.00870    0.08000   -0.25000    0.00000
H     2.94397    0.00007    0.02214    0.00000   -0.39000    0.00000
H     1.69210   -2.12956    0.00868   -0.08000   -0.25000    0.00000
H    -0.75459   -2.13277   -0.02069    0.17000   -0.28000    0.00000
H    -2.75194    0.82039    0.29820    0.26000    0.07000    0.05000
H    -2.75189   -0.82050    0.29822   -0.26000    0.07000   -0.05000
14
Model[28]: IRIntensity=64.7128 KM/Mole;ReducedMass=2.5894 AMU;ForceConstant=4.3877 mDyne/A;Frequency=1695.8846 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552   -0.05000    0.00000    0.00000
C    -0.92935    0.00001   -0.01381    0.27000    0.00000   -0.02000
C    -0.21990   -1.19835   -0.00848   -0.01000    0.09000    0.00000
C     1.16357   -1.19234    0.00409   -0.13000   -0.08000    0.00000
C     1.86921    0.00004    0.01161    0.09000    0.00000    0.00000
C     1.16348    1.19235    0.00404   -0.13000    0.08000    0.00000
C    -0.22003    1.19836   -0.00844   -0.01000   -0.09000    0.00000
H    -0.75472    2.13274   -0.02067    0.18000    0.02000    0.00000
H     1.69191    2.12971    0.00870    0.10000   -0.06000    0.00000
H     2.94397    0.00007    0.02214    0.08000    0.00000    0.00000
H     1.69210   -2.12956    0.00868    0.10000    0.06000    0.00000
H    -0.75459   -2.13277   -0.02069    0.18000   -0.02000    0.00000
H    -2.75194    0.82039    0.29820   -0.54000   -0.29000    0.09000
H    -2.75189   -0.82050    0.29822   -0.54000    0.29000    0.09000
14
Model[29]: IRIntensity=41.9747 KM/Mole;ReducedMass=1.5692 AMU;ForceConstant=2.8341 mDyne/A;Frequency=1750.8368 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552   -0.14000    0.00000    0.02000
C    -0.92935    0.00001   -0.01381    0.11000    0.00000    0.02000
C    -0.21990   -1.19835   -0.00848    0.03000    0.02000    0.00000
C     1.16357   -1.19234    0.00409   -0.07000   -0.03000    0.00000
C     1.86921    0.00004    0.01161    0.04000    0.00000    0.00000
C     1.16348    1.19235    0.00404   -0.07000    0.03000    0.00000
C    -0.22003    1.19836   -0.00844    0.03000   -0.02000    0.00000
H    -0.75472    2.13274   -0.02067    0.04000   -0.01000    0.00000
H     1.69191    2.12971    0.00870    0.02000   -0.02000    0.00000
H     2.94397    0.00007    0.02214    0.03000    0.00000    0.00000
H     1.69210   -2.12956    0.00868    0.02000    0.02000    0.00000
H    -0.75459   -2.13277   -0.02069    0.04000    0.01000    0.00000
H    -2.75194    0.82039    0.29820    0.49000    0.41000   -0.25000
H    -2.75189   -0.82050    0.29822    0.49000   -0.41000   -0.25000
14
Model[30]: IRIntensity=3.0674 KM/Mole;ReducedMass=9.5168 AMU;ForceConstant=18.3932 mDyne/A;Frequency=1811.1645 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000   -0.05000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.53000    0.00000
C    -0.21990   -1.19835   -0.00848    0.13000   -0.26000    0.00000
C     1.16357   -1.19234    0.00409    0.13000    0.23000    0.00000
C     1.86921    0.00004    0.01161    0.00000   -0.43000    0.00000
C     1.16348    1.19235    0.00404   -0.13000    0.23000    0.00000
C    -0.22003    1.19836   -0.00844   -0.12000   -0.26000    0.00000
H    -0.75472    2.13274   -0.02067    0.06000   -0.11000    0.00000
H     1.69191    2.12971    0.00870    0.10000    0.07000    0.00000
H     2.94397    0.00007    0.02214    0.00000    0.06000    0.00000
H     1.69210   -2.12956    0.00868   -0.10000    0.07000    0.00000
H    -0.75459   -2.13277   -0.02069   -0.06000   -0.11000    0.00000
H    -2.75194    0.82039    0.29820    0.26000    0.09000    0.06000
H    -2.75189   -0.82050    0.29822   -0.26000    0.09000   -0.06000
14
Model[31]: IRIntensity=106.3048 KM/Mole;ReducedMass=10.3303 AMU;ForceConstant=20.2303 mDyne/A;Frequency=1823.1383 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552   -0.11000    0.00000    0.02000
C    -0.92935    0.00001   -0.01381    0.36000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848   -0.41000    0.15000    0.00000
C     1.16357   -1.19234    0.00409    0.36000    0.12000    0.00000
C     1.86921    0.00004    0.01161   -0.16000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.36000   -0.12000    0.00000
C    -0.22003    1.19836   -0.00844   -0.41000   -0.15000    0.00000
H    -0.75472    2.13274   -0.02067    0.08000    0.11000    0.00000
H     1.69191    2.12971    0.00870   -0.01000    0.07000    0.00000
H     2.94397    0.00007    0.02214   -0.12000    0.00000    0.00000
H     1.69210   -2.12956    0.00868   -0.01000   -0.06000    0.00000
H    -0.75459   -2.13277   -0.02069    0.08000   -0.11000    0.00000
H    -2.75194    0.82039    0.29820    0.07000    0.13000   -0.16000
H    -2.75189   -0.82050    0.29822    0.07000   -0.13000   -0.16000
14
Model[32]: IRIntensity=4.1756 KM/Mole;ReducedMass=1.0758 AMU;ForceConstant=7.1338 mDyne/A;Frequency=3354.8943 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.00000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848   -0.02000   -0.04000    0.00000
C     1.16357   -1.19234    0.00409   -0.01000    0.02000    0.00000
C     1.86921    0.00004    0.01161    0.00000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.02000    0.03000    0.00000
C    -0.22003    1.19836   -0.00844    0.03000   -0.04000    0.00000
H    -0.75472    2.13274   -0.02067   -0.31000    0.55000   -0.01000
H     1.69191    2.12971    0.00870   -0.22000   -0.40000    0.00000
H     2.94397    0.00007    0.02214    0.03000    0.00000    0.00000
H     1.69210   -2.12956    0.00868    0.16000   -0.28000    0.00000
H    -0.75459   -2.13277   -0.02069    0.26000    0.46000    0.01000
H    -2.75194    0.82039    0.29820    0.00000   -0.01000    0.00000
H    -2.75189   -0.82050    0.29822    0.00000   -0.01000    0.00000
14
Model[33]: IRIntensity=10.9740 KM/Mole;ReducedMass=1.0780 AMU;ForceConstant=7.1492 mDyne/A;Frequency=3355.0891 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.00000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848    0.02000    0.04000    0.00000
C     1.16357   -1.19234    0.00409    0.02000   -0.03000    0.00000
C     1.86921    0.00004    0.01161   -0.01000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.02000    0.03000    0.00000
C    -0.22003    1.19836   -0.00844    0.02000   -0.03000    0.00000
H    -0.75472    2.13274   -0.02067   -0.21000    0.38000    0.00000
H     1.69191    2.12971    0.00870   -0.21000   -0.37000    0.00000
H     2.94397    0.00007    0.02214    0.19000    0.00000    0.00000
H     1.69210   -2.12956    0.00868   -0.24000    0.43000    0.00000
H    -0.75459   -2.13277   -0.02069   -0.29000   -0.52000   -0.01000
H    -2.75194    0.82039    0.29820    0.00000    0.00000    0.00000
H    -2.75189   -0.82050    0.29822    0.00000    0.00000    0.00000
14
Model[34]: IRIntensity=14.6288 KM/Mole;ReducedMass=1.0795 AMU;ForceConstant=7.1937 mDyne/A;Frequency=3363.1537 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.00000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848   -0.01000   -0.02000    0.00000
C     1.16357   -1.19234    0.00409    0.01000   -0.02000    0.00000
C     1.86921    0.00004    0.01161   -0.04000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.02000    0.04000    0.00000
C    -0.22003    1.19836   -0.00844   -0.02000    0.04000    0.00000
H    -0.75472    2.13274   -0.02067    0.26000   -0.46000    0.01000
H     1.69191    2.12971    0.00870   -0.24000   -0.42000    0.00000
H     2.94397    0.00007    0.02214    0.56000    0.00000    0.01000
H     1.69210   -2.12956    0.00868   -0.12000    0.21000    0.00000
H    -0.75459   -2.13277   -0.02069    0.16000    0.29000    0.00000
H    -2.75194    0.82039    0.29820    0.00000    0.00000    0.00000
H    -2.75189   -0.82050    0.29822    0.00000    0.00000    0.00000
14
Model[35]: IRIntensity=78.1692 KM/Mole;ReducedMass=1.0810 AMU;ForceConstant=7.2056 mDyne/A;Frequency=3363.5284 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.00000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848    0.02000    0.03000    0.00000
C     1.16357   -1.19234    0.00409   -0.03000    0.05000    0.00000
C     1.86921    0.00004    0.01161    0.01000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.02000    0.03000    0.00000
C    -0.22003    1.19836   -0.00844   -0.01000    0.02000    0.00000
H    -0.75472    2.13274   -0.02067    0.15000   -0.26000    0.00000
H     1.69191    2.12971    0.00870   -0.24000   -0.42000    0.00000
H     2.94397    0.00007    0.02214   -0.14000    0.00000    0.00000
H     1.69210   -2.12956    0.00868    0.33000   -0.58000    0.00000
H    -0.75459   -2.13277   -0.02069   -0.23000   -0.40000    0.00000
H    -2.75194    0.82039    0.29820    0.00000    0.00000    0.00000
H    -2.75189   -0.82050    0.29822    0.00000    0.00000    0.00000
14
Model[36]: IRIntensity=39.3903 KM/Mole;ReducedMass=1.0878 AMU;ForceConstant=7.3070 mDyne/A;Frequency=3376.4731 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.00000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848    0.01000    0.02000    0.00000
C     1.16357   -1.19234    0.00409   -0.02000    0.03000    0.00000
C     1.86921    0.00004    0.01161   -0.07000    0.00000    0.00000
C     1.16348    1.19235    0.00404   -0.02000   -0.03000    0.00000
C    -0.22003    1.19836   -0.00844    0.01000   -0.02000    0.00000
H    -0.75472    2.13274   -0.02067   -0.10000    0.17000    0.00000
H     1.69191    2.12971    0.00870    0.18000    0.33000    0.00000
H     2.94397    0.00007    0.02214    0.79000    0.00000    0.01000
H     1.69210   -2.12956    0.00868    0.19000   -0.34000    0.00000
H    -0.75459   -2.13277   -0.02069   -0.10000   -0.17000    0.00000
H    -2.75194    0.82039    0.29820    0.00000    0.00000    0.00000
H    -2.75189   -0.82050    0.29822    0.00000    0.00000    0.00000
14
Model[37]: IRIntensity=33.5742 KM/Mole;ReducedMass=1.0944 AMU;ForceConstant=7.6594 mDyne/A;Frequency=3446.6273 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.00000    0.08000    0.00000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848    0.00000    0.00000    0.00000
C     1.16357   -1.19234    0.00409    0.00000    0.00000    0.00000
C     1.86921    0.00004    0.01161    0.00000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.00000    0.00000    0.00000
C    -0.22003    1.19836   -0.00844    0.00000    0.00000    0.00000
H    -0.75472    2.13274   -0.02067    0.00000   -0.01000    0.00000
H     1.69191    2.12971    0.00870    0.00000    0.00000    0.00000
H     2.94397    0.00007    0.02214    0.00000    0.00000    0.00000
H     1.69210   -2.12956    0.00868    0.00000    0.00000    0.00000
H    -0.75459   -2.13277   -0.02069    0.00000   -0.01000    0.00000
H    -2.75194    0.82039    0.29820    0.32000   -0.57000   -0.26000
H    -2.75189   -0.82050    0.29822   -0.32000   -0.57000    0.26000
14
Model[38]: IRIntensity=52.1639 KM/Mole;ReducedMass=1.0411 AMU;ForceConstant=7.4636 mDyne/A;Frequency=3488.2114 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
N    -2.32524   -0.00007   -0.07552    0.04000    0.00000   -0.03000
C    -0.92935    0.00001   -0.01381    0.00000    0.00000    0.00000
C    -0.21990   -1.19835   -0.00848    0.00000    0.00000    0.00000
C     1.16357   -1.19234    0.00409    0.00000    0.00000    0.00000
C     1.86921    0.00004    0.01161    0.00000    0.00000    0.00000
C     1.16348    1.19235    0.00404    0.00000    0.00000    0.00000
C    -0.22003    1.19836   -0.00844    0.00000    0.00000    0.00000
H    -0.75472    2.13274   -0.02067    0.00000    0.00000    0.00000
H     1.69191    2.12971    0.00870    0.00000    0.00000    0.00000
H     2.94397    0.00007    0.02214    0.00000    0.00000    0.00000
H     1.69210   -2.12956    0.00868    0.00000    0.00000    0.00000
H    -0.75459   -2.13277   -0.02069    0.00000    0.00000    0.00000
H    -2.75194    0.82039    0.29820   -0.30000    0.60000    0.22000
H    -2.75189   -0.82050    0.29822   -0.30000   -0.60000    0.22000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="asymmetric stretch of NH2 group (~3495 cm-1)" peakShape="broad" model="1anil.37" xMax="3515" xMin="3480"    />
<PeakData id="2" title="symmetric stretch of NH2 group (~3415 cm-1)" peakShape="broad" model="1anil.38" xMax="3430" xMin="3400"    />
<PeakData id="3" title="Ar C-H asymmetric stretch(~3073 cm-1)" peakShape="broad" model="1anil.33" xMax="3100" xMin="3058"    />
<PeakData id="4" title="Ar C-H symmetric stretch (~3035 cm-1)" peakShape="broad" model="1anil.35" xMax="3053" xMin="3015"    />
<PeakData id="5" title="NH2 bend (~1622 cm-1)" peakShape="broad" model="1anil.29" xMax="1640" xMin="1612"    />
<PeakData id="6" title="C=C aromatic ring (~1601 cm-1)" peakShape="broad" model="1anil.31" xMax="1610" xMin="1590"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.669987E-07
##FIRSTX= 3966
##FIRSTY= 9.803612E-01
##LASTX= 450
##NPOINTS= 1759
##MINY= 3.206366E-02
##MAXY= 9.990624E-01
##XYDATA= (X++(Y..Y))
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450G10005  $$checkpoint
##END= $$ end of aniline
##TITLE= Acetanilide
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##LONGDATE= 2012/03/22 15:38:25.0156 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= scan
##$MODELS=
<Models>
<ModelData id="acetanilide" type="MOL">
acetanilide
RLDSViewer          3D                             0

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.2548    1.3125    0.5403 C   0  0  0  0  0  0  0  0  0  1
   -2.2403   -0.1044   -0.0012 C   0  0  0  0  0  0  0  0  0  2
   -1.0778   -0.7442   -0.3543 N   0  0  0  0  0  0  0  0  0  3
    0.2550   -0.3153   -0.1836 C   0  0  0  0  0  0  0  0  0  4
    1.1786   -1.3118    0.1464 C   0  0  0  0  0  0  0  0  0  5
    2.5274   -0.9960    0.3205 C   0  0  0  0  0  0  0  0  0  6
    2.9645    0.3176    0.1399 C   0  0  0  0  0  0  0  0  0  7
    2.0527    1.3062   -0.2341 C   0  0  0  0  0  0  0  0  0  8
    0.7031    0.9885   -0.4088 C   0  0  0  0  0  0  0  0  0  9
    0.0242    1.7762   -0.7667 H   0  0  0  0  0  0  0  0  0 10
    2.4047    2.3354   -0.4180 H   0  0  0  0  0  0  0  0  0 11
    4.0313    0.5682    0.2671 H   0  0  0  0  0  0  0  0  0 12
    3.2487   -1.7844    0.5947 H   0  0  0  0  0  0  0  0  0 13
    0.8457   -2.3546    0.2835 H   0  0  0  0  0  0  0  0  0 14
   -1.1421   -1.7370   -0.5667 H   0  0  0  0  0  0  0  0  0 15
   -3.2686   -0.7272   -0.1106 O   0  0  0  0  0  0  0  0  0 16
   -2.0929    2.0501   -0.2767 H   0  0  0  0  0  0  0  0  0 17
   -3.2481    1.5445    0.9881 H   0  0  0  0  0  0  0  0  0 18
   -1.4949    1.4437    1.3438 H   0  0  0  0  0  0  0  0  0 19
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 17  1  0  0  0
  1  2  1  0  0  0
  2 16  2  0  0  0
  2  3  1  0  0  0
  3 15  1  0  0  0
  3  4  1  0  0  0
  4  9  4  0  0  0
  4  5  4  0  0  0
  5  6  4  0  0  0
  5 14  1  0  0  0
  6  7  4  0  0  0
  6 13  1  0  0  0
  7 12  1  0  0  0
  7  8  4  0  0  0
  8  9  4  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
M  END
</ModelData>
<ModelData id="2acetan" type="XYZVIB" baseModel="acetanilide" vibrationScale=".2">
19
Model[1]: E(RAM1)=-0.166682459690E-01 A.U.;Convg=0.7685D-08;-V/T=0.9998;Energy=NaN;Range=M.O.s;PATH=Calculation 1;Input
C     0.00000    0.00000    0.00000
C     0.00000    0.00000    1.51689
N     1.15998    0.00000    2.25169
C     2.49147    0.12312    1.80283
C     3.34578    0.86465    2.62463
C     4.68836    1.03249    2.28039
C     5.19061    0.43630    1.12209
C     4.35115   -0.34230    0.32356
C     3.00774   -0.51003    0.66975
H     2.39100   -1.18208    0.05530
H     4.75745   -0.84789   -0.56878
H     6.25331    0.55905    0.85279
H     5.35378    1.63047    2.92588
H     2.96159    1.33323    3.54657
H     1.07280    0.14898    3.25422
O    -1.04073    0.02937    2.12784
H     0.25480   -1.00812   -0.39578
H    -1.01516    0.24767   -0.38610
H     0.69938    0.76770   -0.40216
19
Model[2]: E(RAM1)=-0.166682459690E-01 A.U.;Convg=0.7685D-08;-V/T=0.9998;Energy=-0.016668243;Range=M.O.s;PATH=Calculation 1;Standard
C    -2.25483    1.31248    0.54032
C    -2.24033   -0.10436   -0.00124
N    -1.07781   -0.74420   -0.35431
C     0.25499   -0.31526   -0.18360
C     1.17864   -1.31177    0.14641
C     2.52740   -0.99598    0.32054
C     2.96454    0.31765    0.13985
C     2.05267    1.30618   -0.23414
C     0.70311    0.98849   -0.40879
H     0.02417    1.77620   -0.76674
H     2.40469    2.33539   -0.41795
H     4.03128    0.56824    0.26713
H     3.24866   -1.78443    0.59466
H     0.84569   -2.35460    0.28348
H    -1.14205   -1.73698   -0.56674
O    -3.26863   -0.72717   -0.11062
H    -2.09288    2.05014   -0.27668
H    -3.24812    1.54452    0.98810
H    -1.49493    1.44371    1.34378
19
Model[3]: IRIntensity=2.6084 KM/Mole;ReducedMass=7.1441 AMU;ForceConstant=0.1473 mDyne/A;Frequency=-187.0603 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.03000   -0.06000    0.19000
C    -2.24033   -0.10436   -0.00124    0.00000   -0.02000    0.07000
N    -1.07781   -0.74420   -0.35431    0.01000   -0.11000    0.30000
C     0.25499   -0.31526   -0.18360    0.01000   -0.05000    0.12000
C     1.17864   -1.31177    0.14641    0.06000   -0.01000    0.08000
C     2.52740   -0.99598    0.32054    0.06000    0.04000   -0.02000
C     2.96454    0.31765    0.13985    0.01000    0.05000   -0.11000
C     2.05267    1.30618   -0.23414   -0.04000    0.00000   -0.13000
C     0.70311    0.98849   -0.40879   -0.05000   -0.05000   -0.02000
H     0.02417    1.77620   -0.76674   -0.10000   -0.10000   -0.02000
H     2.40469    2.33539   -0.41795   -0.08000   -0.01000   -0.21000
H     4.03128    0.56824    0.26713    0.01000    0.09000   -0.18000
H     3.24866   -1.78443    0.59466    0.10000    0.08000   -0.02000
H     0.84569   -2.35460    0.28348    0.11000   -0.01000    0.15000
H    -1.14205   -1.73698   -0.56674    0.00000   -0.09000    0.24000
O    -3.26863   -0.72717   -0.11062   -0.07000    0.19000   -0.44000
H    -2.09288    2.05014   -0.27668   -0.21000   -0.03000    0.17000
H    -3.24812    1.54452    0.98810    0.11000   -0.15000    0.41000
H    -1.49493    1.44371    1.34378    0.19000   -0.01000    0.03000
19
Model[4]: IRIntensity=0.2415 KM/Mole;ReducedMass=1.0656 AMU;ForceConstant=0.0181 mDyne/A;Frequency=-169.5650 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.03000    0.01000   -0.04000
C    -2.24033   -0.10436   -0.00124    0.01000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000   -0.01000   -0.02000
C     0.25499   -0.31526   -0.18360    0.00000   -0.01000   -0.01000
C     1.17864   -1.31177    0.14641    0.00000   -0.01000   -0.01000
C     2.52740   -0.99598    0.32054    0.00000    0.00000    0.00000
C     2.96454    0.31765    0.13985   -0.01000    0.00000    0.02000
C     2.05267    1.30618   -0.23414   -0.01000    0.00000    0.02000
C     0.70311    0.98849   -0.40879   -0.01000    0.00000    0.02000
H     0.02417    1.77620   -0.76674   -0.02000    0.00000    0.03000
H     2.40469    2.33539   -0.41795   -0.01000    0.01000    0.04000
H     4.03128    0.56824    0.26713   -0.01000    0.01000    0.02000
H     3.24866   -1.78443    0.59466    0.00000    0.00000    0.00000
H     0.84569   -2.35460    0.28348    0.00000   -0.01000   -0.03000
H    -1.14205   -1.73698   -0.56674    0.00000   -0.01000   -0.01000
O    -3.26863   -0.72717   -0.11062    0.00000    0.01000    0.02000
H    -2.09288    2.05014   -0.27668   -0.53000   -0.01000   -0.17000
H    -3.24812    1.54452    0.98810    0.21000   -0.16000    0.46000
H    -1.49493    1.44371    1.34378    0.40000    0.22000   -0.43000
19
Model[5]: IRIntensity=3.7500 KM/Mole;ReducedMass=3.7807 AMU;ForceConstant=0.0076 mDyne/A;Frequency=-58.3610 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.13000   -0.11000    0.22000
C    -2.24033   -0.10436   -0.00124    0.04000   -0.04000    0.02000
N    -1.07781   -0.74420   -0.35431   -0.01000    0.02000   -0.23000
C     0.25499   -0.31526   -0.18360   -0.01000    0.00000   -0.10000
C     1.17864   -1.31177    0.14641   -0.06000    0.04000    0.11000
C     2.52740   -0.99598    0.32054   -0.06000    0.04000    0.16000
C     2.96454    0.31765    0.13985   -0.04000    0.02000    0.06000
C     2.05267    1.30618   -0.23414   -0.01000    0.00000   -0.09000
C     0.70311    0.98849   -0.40879    0.01000   -0.02000   -0.18000
H     0.02417    1.77620   -0.76674    0.04000   -0.05000   -0.31000
H     2.40469    2.33539   -0.41795    0.01000   -0.02000   -0.15000
H     4.03128    0.56824    0.26713   -0.05000    0.03000    0.11000
H     3.24866   -1.78443    0.59466   -0.09000    0.07000    0.29000
H     0.84569   -2.35460    0.28348   -0.08000    0.06000    0.20000
H    -1.14205   -1.73698   -0.56674    0.00000    0.03000   -0.29000
O    -3.26863   -0.72717   -0.11062   -0.01000    0.04000    0.00000
H    -2.09288    2.05014   -0.27668    0.09000   -0.01000    0.30000
H    -3.24812    1.54452    0.98810    0.18000   -0.13000    0.33000
H    -1.49493    1.44371    1.34378    0.20000   -0.24000    0.17000
19
Model[6]: IRIntensity=3.8966 KM/Mole;ReducedMass=3.9496 AMU;ForceConstant=0.0154 mDyne/A;Frequency=81.3634 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.24000    0.02000   -0.08000
C    -2.24033   -0.10436   -0.00124    0.06000   -0.02000   -0.02000
N    -1.07781   -0.74420   -0.35431   -0.01000   -0.16000    0.02000
C     0.25499   -0.31526   -0.18360   -0.01000   -0.12000   -0.06000
C     1.17864   -1.31177    0.14641    0.07000   -0.06000   -0.11000
C     2.52740   -0.99598    0.32054    0.03000    0.06000   -0.02000
C     2.96454    0.31765    0.13985   -0.08000    0.11000    0.10000
C     2.05267    1.30618   -0.23414   -0.14000    0.04000    0.09000
C     0.70311    0.98849   -0.40879   -0.10000   -0.07000   -0.01000
H     0.02417    1.77620   -0.76674   -0.13000   -0.12000   -0.06000
H     2.40469    2.33539   -0.41795   -0.23000    0.08000    0.15000
H     4.03128    0.56824    0.26713   -0.11000    0.20000    0.20000
H     3.24866   -1.78443    0.59466    0.09000    0.10000   -0.05000
H     0.84569   -2.35460    0.28348    0.16000   -0.10000   -0.20000
H    -1.14205   -1.73698   -0.56674   -0.04000   -0.17000    0.09000
O    -3.26863   -0.72717   -0.11062   -0.06000    0.17000    0.08000
H    -2.09288    2.05014   -0.27668    0.48000   -0.03000   -0.08000
H    -3.24812    1.54452    0.98810    0.21000    0.21000   -0.24000
H    -1.49493    1.44371    1.34378    0.14000   -0.10000    0.03000
19
Model[7]: IRIntensity=2.4912 KM/Mole;ReducedMass=3.6911 AMU;ForceConstant=0.1103 mDyne/A;Frequency=225.2529 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.14000   -0.05000   -0.06000
C    -2.24033   -0.10436   -0.00124    0.02000   -0.05000   -0.07000
N    -1.07781   -0.74420   -0.35431    0.01000   -0.03000   -0.16000
C     0.25499   -0.31526   -0.18360   -0.03000    0.01000    0.12000
C     1.17864   -1.31177    0.14641   -0.04000    0.04000    0.21000
C     2.52740   -0.99598    0.32054    0.00000    0.01000   -0.03000
C     2.96454    0.31765    0.13985    0.02000   -0.02000   -0.23000
C     2.05267    1.30618   -0.23414   -0.04000    0.02000    0.03000
C     0.70311    0.98849   -0.40879   -0.07000    0.04000    0.23000
H     0.02417    1.77620   -0.76674   -0.09000    0.08000    0.36000
H     2.40469    2.33539   -0.41795   -0.06000    0.03000    0.05000
H     4.03128    0.56824    0.26713    0.07000   -0.07000   -0.53000
H     3.24866   -1.78443    0.59466    0.02000    0.01000   -0.08000
H     0.84569   -2.35460    0.28348   -0.06000    0.07000    0.39000
H    -1.14205   -1.73698   -0.56674    0.05000   -0.03000   -0.17000
O    -3.26863   -0.72717   -0.11062   -0.03000    0.03000    0.00000
H    -2.09288    2.05014   -0.27668    0.23000   -0.05000   -0.04000
H    -3.24812    1.54452    0.98810    0.14000    0.05000   -0.09000
H    -1.49493    1.44371    1.34378    0.12000   -0.14000   -0.03000
19
Model[8]: IRIntensity=4.8956 KM/Mole;ReducedMass=3.8126 AMU;ForceConstant=0.3055 mDyne/A;Frequency=368.7760 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.19000   -0.11000   -0.07000
C    -2.24033   -0.10436   -0.00124   -0.10000   -0.14000    0.03000
N    -1.07781   -0.74420   -0.35431   -0.02000   -0.03000    0.13000
C     0.25499   -0.31526   -0.18360   -0.06000    0.18000    0.01000
C     1.17864   -1.31177    0.14641   -0.08000    0.13000   -0.06000
C     2.52740   -0.99598    0.32054   -0.07000   -0.01000   -0.03000
C     2.96454    0.31765    0.13985    0.04000   -0.04000    0.06000
C     2.05267    1.30618   -0.23414    0.12000    0.01000    0.00000
C     0.70311    0.98849   -0.40879    0.07000    0.14000   -0.03000
H     0.02417    1.77620   -0.76674    0.18000    0.21000   -0.07000
H     2.40469    2.33539   -0.41795    0.21000   -0.02000   -0.01000
H     4.03128    0.56824    0.26713    0.05000   -0.12000    0.14000
H     3.24866   -1.78443    0.59466   -0.15000   -0.10000   -0.06000
H     0.84569   -2.35460    0.28348   -0.14000    0.13000   -0.11000
H    -1.14205   -1.73698   -0.56674    0.11000   -0.04000    0.13000
O    -3.26863   -0.72717   -0.11062   -0.13000   -0.08000   -0.02000
H    -2.09288    2.05014   -0.27668    0.32000   -0.25000   -0.17000
H    -3.24812    1.54452    0.98810    0.30000    0.19000   -0.01000
H    -1.49493    1.44371    1.34378    0.30000   -0.22000   -0.15000
19
Model[9]: IRIntensity=0.9226 KM/Mole;ReducedMass=2.4838 AMU;ForceConstant=0.2095 mDyne/A;Frequency=378.3465 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.02000    0.02000    0.00000
C    -2.24033   -0.10436   -0.00124    0.01000    0.02000    0.01000
N    -1.07781   -0.74420   -0.35431    0.01000    0.01000    0.03000
C     0.25499   -0.31526   -0.18360    0.00000    0.01000    0.00000
C     1.17864   -1.31177    0.14641   -0.05000    0.02000    0.16000
C     2.52740   -0.99598    0.32054    0.01000   -0.05000   -0.18000
C     2.96454    0.31765    0.13985   -0.04000   -0.01000    0.01000
C     2.05267    1.30618   -0.23414   -0.05000    0.04000    0.16000
C     0.70311    0.98849   -0.40879    0.01000   -0.03000   -0.17000
H     0.02417    1.77620   -0.76674    0.06000   -0.11000   -0.46000
H     2.40469    2.33539   -0.41795   -0.08000    0.10000    0.43000
H     4.03128    0.56824    0.26713   -0.04000   -0.01000    0.03000
H     3.24866   -1.78443    0.59466    0.06000   -0.10000   -0.46000
H     0.84569   -2.35460    0.28348   -0.11000    0.08000    0.43000
H    -1.14205   -1.73698   -0.56674    0.00000    0.01000    0.04000
O    -3.26863   -0.72717   -0.11062    0.06000   -0.04000   -0.02000
H    -2.09288    2.05014   -0.27668    0.02000    0.01000   -0.01000
H    -3.24812    1.54452    0.98810    0.03000    0.04000    0.02000
H    -1.49493    1.44371    1.34378    0.04000    0.03000   -0.02000
19
Model[10]: IRIntensity=12.9318 KM/Mole;ReducedMass=6.3466 AMU;ForceConstant=0.5701 mDyne/A;Frequency=390.4738 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032   -0.21000   -0.11000   -0.02000
C    -2.24033   -0.10436   -0.00124   -0.10000   -0.12000   -0.04000
N    -1.07781   -0.74420   -0.35431   -0.04000   -0.04000   -0.10000
C     0.25499   -0.31526   -0.18360    0.02000   -0.04000   -0.02000
C     1.17864   -1.31177    0.14641    0.12000    0.07000    0.07000
C     2.52740   -0.99598    0.32054    0.17000    0.05000   -0.07000
C     2.96454    0.31765    0.13985    0.21000    0.04000    0.02000
C     2.05267    1.30618   -0.23414    0.13000   -0.01000    0.08000
C     0.70311    0.98849   -0.40879    0.15000   -0.08000   -0.06000
H     0.02417    1.77620   -0.76674    0.19000   -0.08000   -0.15000
H     2.40469    2.33539   -0.41795    0.05000    0.04000    0.19000
H     4.03128    0.56824    0.26713    0.21000    0.06000    0.03000
H     3.24866   -1.78443    0.59466    0.16000    0.00000   -0.18000
H     0.84569   -2.35460    0.28348    0.17000    0.07000    0.21000
H    -1.14205   -1.73698   -0.56674    0.03000   -0.05000   -0.09000
O    -3.26863   -0.72717   -0.11062   -0.33000    0.21000    0.11000
H    -2.09288    2.05014   -0.27668   -0.30000   -0.09000   -0.03000
H    -3.24812    1.54452    0.98810   -0.25000   -0.24000   -0.04000
H    -1.49493    1.44371    1.34378   -0.24000   -0.01000   -0.01000
19
Model[11]: IRIntensity=0.5063 KM/Mole;ReducedMass=2.8905 AMU;ForceConstant=0.4141 mDyne/A;Frequency=493.0985 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.04000    0.02000   -0.01000
C    -2.24033   -0.10436   -0.00124   -0.05000    0.00000    0.04000
N    -1.07781   -0.74420   -0.35431   -0.03000    0.10000   -0.11000
C     0.25499   -0.31526   -0.18360   -0.03000   -0.01000    0.25000
C     1.17864   -1.31177    0.14641    0.02000   -0.04000    0.03000
C     2.52740   -0.99598    0.32054    0.05000    0.00000   -0.13000
C     2.96454    0.31765    0.13985   -0.02000    0.06000    0.15000
C     2.05267    1.30618   -0.23414    0.00000   -0.03000   -0.14000
C     0.70311    0.98849   -0.40879    0.00000   -0.06000    0.04000
H     0.02417    1.77620   -0.76674   -0.01000   -0.13000   -0.11000
H     2.40469    2.33539   -0.41795    0.02000   -0.10000   -0.49000
H     4.03128    0.56824    0.26713   -0.07000    0.14000    0.39000
H     3.24866   -1.78443    0.59466    0.14000   -0.04000   -0.46000
H     0.84569   -2.35460    0.28348    0.08000   -0.07000   -0.14000
H    -1.14205   -1.73698   -0.56674   -0.01000    0.12000   -0.21000
O    -3.26863   -0.72717   -0.11062   -0.02000   -0.04000   -0.02000
H    -2.09288    2.05014   -0.27668    0.09000   -0.06000   -0.07000
H    -3.24812    1.54452    0.98810    0.08000    0.15000    0.00000
H    -1.49493    1.44371    1.34378    0.08000    0.00000   -0.05000
19
Model[12]: IRIntensity=9.2826 KM/Mole;ReducedMass=3.0067 AMU;ForceConstant=0.4424 mDyne/A;Frequency=499.7382 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032   -0.03000    0.02000   -0.04000
C    -2.24033   -0.10436   -0.00124    0.07000   -0.13000    0.36000
N    -1.07781   -0.74420   -0.35431    0.02000    0.02000   -0.09000
C     0.25499   -0.31526   -0.18360    0.02000    0.00000   -0.04000
C     1.17864   -1.31177    0.14641   -0.01000   -0.01000   -0.02000
C     2.52740   -0.99598    0.32054   -0.02000   -0.01000    0.01000
C     2.96454    0.31765    0.13985   -0.02000   -0.02000   -0.02000
C     2.05267    1.30618   -0.23414   -0.01000    0.02000    0.03000
C     0.70311    0.98849   -0.40879   -0.01000    0.02000    0.00000
H     0.02417    1.77620   -0.76674   -0.01000    0.03000    0.03000
H     2.40469    2.33539   -0.41795    0.00000    0.02000    0.09000
H     4.03128    0.56824    0.26713   -0.02000   -0.03000   -0.05000
H     3.24866   -1.78443    0.59466   -0.03000    0.00000    0.06000
H     0.84569   -2.35460    0.28348   -0.03000    0.00000   -0.02000
H    -1.14205   -1.73698   -0.56674    0.03000    0.04000   -0.21000
O    -3.26863   -0.72717   -0.11062    0.01000    0.05000   -0.07000
H    -2.09288    2.05014   -0.27668    0.00000   -0.41000   -0.44000
H    -3.24812    1.54452    0.98810   -0.10000    0.18000   -0.30000
H    -1.49493    1.44371    1.34378   -0.13000    0.50000   -0.04000
19
Model[13]: IRIntensity=16.4295 KM/Mole;ReducedMass=3.5924 AMU;ForceConstant=0.6107 mDyne/A;Frequency=537.1498 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032   -0.07000   -0.09000   -0.02000
C    -2.24033   -0.10436   -0.00124    0.18000   -0.07000   -0.08000
N    -1.07781   -0.74420   -0.35431    0.14000   -0.11000    0.01000
C     0.25499   -0.31526   -0.18360    0.05000    0.11000    0.06000
C     1.17864   -1.31177    0.14641   -0.06000    0.02000    0.03000
C     2.52740   -0.99598    0.32054   -0.05000   -0.09000   -0.07000
C     2.96454    0.31765    0.13985   -0.13000   -0.05000    0.08000
C     2.05267    1.30618   -0.23414   -0.01000    0.01000   -0.09000
C     0.70311    0.98849   -0.40879   -0.05000    0.14000    0.00000
H     0.02417    1.77620   -0.76674   -0.06000    0.13000    0.03000
H     2.40469    2.33539   -0.41795    0.15000   -0.07000   -0.24000
H     4.03128    0.56824    0.26713   -0.15000   -0.05000    0.25000
H     3.24866   -1.78443    0.59466   -0.03000   -0.13000   -0.26000
H     0.84569   -2.35460    0.28348   -0.16000    0.04000    0.03000
H    -1.14205   -1.73698   -0.56674    0.23000   -0.14000    0.14000
O    -3.26863   -0.72717   -0.11062    0.03000    0.16000    0.06000
H    -2.09288    2.05014   -0.27668   -0.23000    0.03000    0.06000
H    -3.24812    1.54452    0.98810   -0.21000   -0.45000   -0.12000
H    -1.49493    1.44371    1.34378   -0.23000    0.07000    0.09000
19
Model[14]: IRIntensity=31.3728 KM/Mole;ReducedMass=2.5392 AMU;ForceConstant=0.6002 mDyne/A;Frequency=633.4029 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000   -0.05000   -0.02000
C    -2.24033   -0.10436   -0.00124    0.00000   -0.03000   -0.04000
N    -1.07781   -0.74420   -0.35431    0.07000    0.08000    0.03000
C     0.25499   -0.31526   -0.18360    0.06000    0.03000    0.20000
C     1.17864   -1.31177    0.14641    0.01000   -0.11000   -0.06000
C     2.52740   -0.99598    0.32054   -0.04000   -0.02000    0.09000
C     2.96454    0.31765    0.13985   -0.08000   -0.02000   -0.10000
C     2.05267    1.30618   -0.23414   -0.02000    0.10000    0.07000
C     0.70311    0.98849   -0.40879    0.04000    0.00000   -0.09000
H     0.02417    1.77620   -0.76674    0.03000   -0.18000   -0.47000
H     2.40469    2.33539   -0.41795    0.00000    0.10000    0.15000
H     4.03128    0.56824    0.26713   -0.02000   -0.11000   -0.37000
H     3.24866   -1.78443    0.59466    0.02000    0.06000    0.17000
H     0.84569   -2.35460    0.28348    0.04000   -0.17000   -0.47000
H    -1.14205   -1.73698   -0.56674    0.11000    0.15000   -0.30000
O    -3.26863   -0.72717   -0.11062   -0.05000    0.02000    0.03000
H    -2.09288    2.05014   -0.27668    0.00000   -0.03000   -0.01000
H    -3.24812    1.54452    0.98810    0.01000   -0.06000    0.00000
H    -1.49493    1.44371    1.34378    0.01000   -0.07000   -0.03000
19
Model[15]: IRIntensity=1.4421 KM/Mole;ReducedMass=5.0538 AMU;ForceConstant=1.2932 mDyne/A;Frequency=659.0284 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000    0.02000    0.01000
C    -2.24033   -0.10436   -0.00124    0.00000    0.01000    0.01000
N    -1.07781   -0.74420   -0.35431   -0.01000    0.01000   -0.07000
C     0.25499   -0.31526   -0.18360   -0.06000    0.11000    0.09000
C     1.17864   -1.31177    0.14641    0.15000    0.23000   -0.05000
C     2.52740   -0.99598    0.32054    0.23000   -0.12000    0.11000
C     2.96454    0.31765    0.13985    0.05000   -0.11000    0.00000
C     2.05267    1.30618   -0.23414   -0.17000   -0.25000    0.07000
C     0.70311    0.98849   -0.40879   -0.22000    0.10000   -0.09000
H     0.02417    1.77620   -0.76674   -0.06000    0.10000   -0.36000
H     2.40469    2.33539   -0.41795   -0.07000   -0.27000    0.07000
H     4.03128    0.56824    0.26713    0.02000    0.14000   -0.25000
H     3.24866   -1.78443    0.59466    0.12000   -0.22000    0.07000
H     0.84569   -2.35460    0.28348    0.13000    0.19000   -0.36000
H    -1.14205   -1.73698   -0.56674    0.04000   -0.06000    0.25000
O    -3.26863   -0.72717   -0.11062    0.01000   -0.01000   -0.01000
H    -2.09288    2.05014   -0.27668    0.01000    0.02000    0.01000
H    -3.24812    1.54452    0.98810    0.00000    0.03000    0.01000
H    -1.49493    1.44371    1.34378    0.00000    0.02000    0.01000
19
Model[16]: IRIntensity=46.5817 KM/Mole;ReducedMass=1.8427 AMU;ForceConstant=0.4980 mDyne/A;Frequency=677.2559 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.01000   -0.01000   -0.02000
C    -2.24033   -0.10436   -0.00124   -0.04000   -0.01000   -0.02000
N    -1.07781   -0.74420   -0.35431    0.03000    0.08000    0.10000
C     0.25499   -0.31526   -0.18360    0.09000   -0.01000   -0.09000
C     1.17864   -1.31177    0.14641    0.06000   -0.02000    0.03000
C     2.52740   -0.99598    0.32054    0.08000   -0.08000    0.00000
C     2.96454    0.31765    0.13985   -0.07000   -0.02000    0.01000
C     2.05267    1.30618   -0.23414   -0.04000   -0.02000   -0.04000
C     0.70311    0.98849   -0.40879   -0.05000    0.05000    0.00000
H     0.02417    1.77620   -0.76674   -0.12000    0.10000    0.24000
H     2.40469    2.33539   -0.41795    0.00000   -0.02000    0.04000
H     4.03128    0.56824    0.26713   -0.11000    0.09000    0.15000
H     3.24866   -1.78443    0.59466    0.12000   -0.02000    0.07000
H     0.84569   -2.35460    0.28348   -0.06000    0.05000    0.29000
H    -1.14205   -1.73698   -0.56674    0.02000    0.27000   -0.77000
O    -3.26863   -0.72717   -0.11062   -0.05000   -0.01000    0.02000
H    -2.09288    2.05014   -0.27668    0.04000   -0.04000   -0.03000
H    -3.24812    1.54452    0.98810    0.04000    0.07000    0.00000
H    -1.49493    1.44371    1.34378    0.04000   -0.06000   -0.03000
19
Model[17]: IRIntensity=121.0535 KM/Mole;ReducedMass=1.8058 AMU;ForceConstant=0.5469 mDyne/A;Frequency=716.9260 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000   -0.02000    0.00000
C    -2.24033   -0.10436   -0.00124   -0.06000   -0.02000    0.02000
N    -1.07781   -0.74420   -0.35431    0.04000    0.11000   -0.06000
C     0.25499   -0.31526   -0.18360    0.10000   -0.01000   -0.04000
C     1.17864   -1.31177    0.14641    0.05000   -0.08000    0.02000
C     2.52740   -0.99598    0.32054    0.05000   -0.07000    0.01000
C     2.96454    0.31765    0.13985   -0.09000   -0.02000   -0.01000
C     2.05267    1.30618   -0.23414   -0.01000    0.05000   -0.02000
C     0.70311    0.98849   -0.40879    0.00000    0.04000    0.00000
H     0.02417    1.77620   -0.76674   -0.08000    0.02000    0.13000
H     2.40469    2.33539   -0.41795    0.03000    0.05000    0.06000
H     4.03128    0.56824    0.26713   -0.11000    0.03000    0.08000
H     3.24866   -1.78443    0.59466    0.12000    0.02000    0.07000
H     0.84569   -2.35460    0.28348   -0.01000   -0.04000    0.13000
H    -1.14205   -1.73698   -0.56674    0.07000   -0.11000    0.89000
O    -3.26863   -0.72717   -0.11062   -0.07000   -0.01000   -0.01000
H    -2.09288    2.05014   -0.27668    0.06000   -0.04000   -0.01000
H    -3.24812    1.54452    0.98810    0.06000    0.12000    0.05000
H    -1.49493    1.44371    1.34378    0.06000   -0.11000   -0.03000
19
Model[18]: IRIntensity=107.5360 KM/Mole;ReducedMass=1.3454 AMU;ForceConstant=0.5326 mDyne/A;Frequency=819.6612 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032   -0.01000    0.01000    0.00000
C    -2.24033   -0.10436   -0.00124   -0.01000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.02000
C     0.25499   -0.31526   -0.18360    0.03000   -0.02000   -0.11000
C     1.17864   -1.31177    0.14641    0.00000    0.00000    0.05000
C     2.52740   -0.99598    0.32054    0.00000   -0.01000    0.05000
C     2.96454    0.31765    0.13985   -0.03000    0.01000    0.06000
C     2.05267    1.30618   -0.23414    0.00000    0.03000    0.04000
C     0.70311    0.98849   -0.40879    0.00000    0.02000    0.05000
H     0.02417    1.77620   -0.76674    0.04000   -0.05000   -0.22000
H     2.40469    2.33539   -0.41795    0.12000   -0.11000   -0.50000
H     4.03128    0.56824    0.26713    0.08000   -0.12000   -0.55000
H     3.24866   -1.78443    0.59466    0.12000   -0.09000   -0.49000
H     0.84569   -2.35460    0.28348    0.04000   -0.05000   -0.21000
H    -1.14205   -1.73698   -0.56674   -0.02000    0.01000   -0.02000
O    -3.26863   -0.72717   -0.11062   -0.01000   -0.01000    0.00000
H    -2.09288    2.05014   -0.27668    0.01000   -0.01000    0.00000
H    -3.24812    1.54452    0.98810    0.01000    0.04000    0.02000
H    -1.49493    1.44371    1.34378    0.01000   -0.01000   -0.01000
19
Model[19]: IRIntensity=0.2810 KM/Mole;ReducedMass=1.2523 AMU;ForceConstant=0.5825 mDyne/A;Frequency=888.5511 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.01000    0.00000    0.00000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360    0.00000    0.00000    0.00000
C     1.17864   -1.31177    0.14641   -0.01000    0.01000    0.09000
C     2.52740   -0.99598    0.32054   -0.01000    0.01000    0.06000
C     2.96454    0.31765    0.13985   -0.01000    0.00000    0.00000
C     2.05267    1.30618   -0.23414    0.01000   -0.01000   -0.06000
C     0.70311    0.98849   -0.40879    0.01000   -0.02000   -0.08000
H     0.02417    1.77620   -0.76674   -0.10000    0.15000    0.52000
H     2.40469    2.33539   -0.41795   -0.07000    0.10000    0.41000
H     4.03128    0.56824    0.26713    0.00000    0.00000   -0.01000
H     3.24866   -1.78443    0.59466    0.08000   -0.08000   -0.43000
H     0.84569   -2.35460    0.28348    0.09000   -0.10000   -0.52000
H    -1.14205   -1.73698   -0.56674    0.00000    0.00000   -0.01000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.00000    0.01000    0.00000
H    -3.24812    1.54452    0.98810    0.00000    0.01000   -0.01000
H    -1.49493    1.44371    1.34378    0.00000    0.00000    0.01000
19
Model[20]: IRIntensity=2.7718 KM/Mole;ReducedMass=3.0758 AMU;ForceConstant=1.5656 mDyne/A;Frequency=929.4867 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.03000   -0.14000   -0.05000
C    -2.24033   -0.10436   -0.00124    0.03000    0.00000   -0.01000
N    -1.07781   -0.74420   -0.35431    0.08000    0.19000    0.04000
C     0.25499   -0.31526   -0.18360    0.03000    0.01000    0.02000
C     1.17864   -1.31177    0.14641   -0.05000   -0.06000   -0.07000
C     2.52740   -0.99598    0.32054   -0.11000    0.12000   -0.02000
C     2.96454    0.31765    0.13985    0.12000    0.06000    0.09000
C     2.05267    1.30618   -0.23414   -0.08000   -0.17000    0.04000
C     0.70311    0.98849   -0.40879   -0.06000   -0.06000   -0.08000
H     0.02417    1.77620   -0.76674   -0.11000    0.10000    0.38000
H     2.40469    2.33539   -0.41795   -0.23000   -0.14000   -0.12000
H     4.03128    0.56824    0.26713    0.19000   -0.01000   -0.44000
H     3.24866   -1.78443    0.59466   -0.15000    0.02000   -0.16000
H     0.84569   -2.35460    0.28348   -0.08000    0.01000    0.37000
H    -1.14205   -1.73698   -0.56674    0.09000    0.14000    0.20000
O    -3.26863   -0.72717   -0.11062    0.01000    0.04000    0.01000
H    -2.09288    2.05014   -0.27668   -0.02000   -0.15000   -0.07000
H    -3.24812    1.54452    0.98810   -0.01000   -0.20000   -0.09000
H    -1.49493    1.44371    1.34378   -0.02000   -0.07000   -0.01000
19
Model[21]: IRIntensity=10.4949 KM/Mole;ReducedMass=1.9027 AMU;ForceConstant=1.0104 mDyne/A;Frequency=949.4009 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000    0.06000    0.02000
C    -2.24033   -0.10436   -0.00124   -0.01000   -0.01000    0.00000
N    -1.07781   -0.74420   -0.35431   -0.04000   -0.08000   -0.04000
C     0.25499   -0.31526   -0.18360   -0.04000    0.02000    0.10000
C     1.17864   -1.31177    0.14641    0.04000    0.01000   -0.11000
C     2.52740   -0.99598    0.32054    0.04000   -0.05000    0.02000
C     2.96454    0.31765    0.13985   -0.08000    0.00000    0.08000
C     2.05267    1.30618   -0.23414    0.03000    0.08000    0.01000
C     0.70311    0.98849   -0.40879    0.05000   -0.02000   -0.11000
H     0.02417    1.77620   -0.76674   -0.07000    0.15000    0.51000
H     2.40469    2.33539   -0.41795    0.12000    0.03000   -0.07000
H     4.03128    0.56824    0.26713    0.04000   -0.14000   -0.53000
H     3.24866   -1.78443    0.59466    0.07000   -0.02000    0.00000
H     0.84569   -2.35460    0.28348   -0.08000    0.13000    0.51000
H    -1.14205   -1.73698   -0.56674   -0.01000   -0.07000   -0.06000
O    -3.26863   -0.72717   -0.11062    0.00000   -0.02000   -0.01000
H    -2.09288    2.05014   -0.27668   -0.01000    0.09000    0.05000
H    -3.24812    1.54452    0.98810    0.00000    0.06000    0.02000
H    -1.49493    1.44371    1.34378   -0.01000    0.04000    0.03000
19
Model[22]: IRIntensity=0.0675 KM/Mole;ReducedMass=1.5241 AMU;ForceConstant=0.8805 mDyne/A;Frequency=990.2346 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.01000    0.00000    0.00000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360    0.00000    0.00000    0.00000
C     1.17864   -1.31177    0.14641   -0.02000    0.02000    0.10000
C     2.52740   -0.99598    0.32054    0.02000   -0.02000   -0.11000
C     2.96454    0.31765    0.13985    0.00000    0.00000   -0.01000
C     2.05267    1.30618   -0.23414   -0.02000    0.02000    0.12000
C     0.70311    0.98849   -0.40879    0.02000   -0.02000   -0.09000
H     0.02417    1.77620   -0.76674   -0.06000    0.12000    0.38000
H     2.40469    2.33539   -0.41795    0.09000   -0.13000   -0.55000
H     4.03128    0.56824    0.26713   -0.01000    0.02000    0.04000
H     3.24866   -1.78443    0.59466   -0.09000    0.10000    0.52000
H     0.84569   -2.35460    0.28348    0.07000   -0.08000   -0.40000
H    -1.14205   -1.73698   -0.56674    0.00000    0.00000    0.01000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668   -0.01000    0.00000    0.00000
H    -3.24812    1.54452    0.98810    0.00000   -0.01000   -0.01000
H    -1.49493    1.44371    1.34378   -0.01000    0.00000    0.01000
19
Model[23]: IRIntensity=1.5000 KM/Mole;ReducedMass=1.6897 AMU;ForceConstant=1.0196 mDyne/A;Frequency=1011.9858 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.01000    0.00000    0.00000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360   -0.01000    0.00000    0.02000
C     1.17864   -1.31177    0.14641    0.01000   -0.01000   -0.06000
C     2.52740   -0.99598    0.32054   -0.02000    0.02000    0.13000
C     2.96454    0.31765    0.13985    0.02000   -0.03000   -0.15000
C     2.05267    1.30618   -0.23414   -0.02000    0.03000    0.11000
C     0.70311    0.98849   -0.40879    0.01000   -0.02000   -0.05000
H     0.02417    1.77620   -0.76674   -0.03000    0.05000    0.17000
H     2.40469    2.33539   -0.41795    0.07000   -0.10000   -0.45000
H     4.03128    0.56824    0.26713   -0.10000    0.12000    0.58000
H     3.24866   -1.78443    0.59466    0.09000   -0.10000   -0.51000
H     0.84569   -2.35460    0.28348   -0.04000    0.04000    0.21000
H    -1.14205   -1.73698   -0.56674    0.00000    0.00000    0.01000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668   -0.01000    0.01000    0.00000
H    -3.24812    1.54452    0.98810    0.00000   -0.02000   -0.01000
H    -1.49493    1.44371    1.34378   -0.01000    0.01000    0.01000
19
Model[24]: IRIntensity=0.3902 KM/Mole;ReducedMass=2.3092 AMU;ForceConstant=1.4681 mDyne/A;Frequency=1038.7586 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.13000   -0.14000   -0.05000
C    -2.24033   -0.10436   -0.00124   -0.01000    0.07000    0.01000
N    -1.07781   -0.74420   -0.35431   -0.10000    0.09000    0.03000
C     0.25499   -0.31526   -0.18360   -0.07000   -0.02000   -0.02000
C     1.17864   -1.31177    0.14641    0.02000    0.09000   -0.01000
C     2.52740   -0.99598    0.32054    0.07000   -0.06000    0.02000
C     2.96454    0.31765    0.13985   -0.08000   -0.02000   -0.01000
C     2.05267    1.30618   -0.23414    0.02000    0.07000   -0.02000
C     0.70311    0.98849   -0.40879    0.06000   -0.08000    0.04000
H     0.02417    1.77620   -0.76674    0.04000   -0.11000    0.00000
H     2.40469    2.33539   -0.41795   -0.03000    0.09000   -0.01000
H     4.03128    0.56824    0.26713   -0.08000    0.03000   -0.04000
H     3.24866   -1.78443    0.59466    0.06000   -0.07000    0.02000
H     0.84569   -2.35460    0.28348   -0.02000    0.10000   -0.02000
H    -1.14205   -1.73698   -0.56674   -0.20000    0.08000    0.10000
O    -3.26863   -0.72717   -0.11062    0.03000    0.01000    0.00000
H    -2.09288    2.05014   -0.27668   -0.14000   -0.06000   -0.03000
H    -3.24812    1.54452    0.98810   -0.15000   -0.71000   -0.29000
H    -1.49493    1.44371    1.34378   -0.16000    0.31000    0.13000
19
Model[25]: IRIntensity=7.0313 KM/Mole;ReducedMass=1.6104 AMU;ForceConstant=1.0461 mDyne/A;Frequency=1049.9838 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.08000    0.11000   -0.09000
C    -2.24033   -0.10436   -0.00124   -0.01000   -0.08000    0.09000
N    -1.07781   -0.74420   -0.35431    0.01000    0.01000   -0.01000
C     0.25499   -0.31526   -0.18360    0.03000    0.01000   -0.01000
C     1.17864   -1.31177    0.14641   -0.01000   -0.03000    0.01000
C     2.52740   -0.99598    0.32054   -0.01000    0.02000   -0.01000
C     2.96454    0.31765    0.13985    0.03000    0.01000    0.00000
C     2.05267    1.30618   -0.23414    0.00000   -0.02000    0.00000
C     0.70311    0.98849   -0.40879   -0.02000    0.03000    0.00000
H     0.02417    1.77620   -0.76674   -0.03000    0.00000   -0.03000
H     2.40469    2.33539   -0.41795    0.01000   -0.02000    0.02000
H     4.03128    0.56824    0.26713    0.03000    0.00000    0.01000
H     3.24866   -1.78443    0.59466    0.00000    0.03000   -0.01000
H     0.84569   -2.35460    0.28348    0.00000   -0.04000   -0.01000
H    -1.14205   -1.73698   -0.56674    0.08000    0.01000   -0.03000
O    -3.26863   -0.72717   -0.11062   -0.05000   -0.04000   -0.02000
H    -2.09288    2.05014   -0.27668   -0.10000    0.69000    0.44000
H    -3.24812    1.54452    0.98810   -0.05000   -0.48000   -0.01000
H    -1.49493    1.44371    1.34378   -0.09000   -0.06000    0.11000
19
Model[26]: IRIntensity=3.6819 KM/Mole;ReducedMass=1.8310 AMU;ForceConstant=1.2348 mDyne/A;Frequency=1069.8744 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.10000    0.08000    0.14000
C    -2.24033   -0.10436   -0.00124   -0.04000   -0.02000   -0.12000
N    -1.07781   -0.74420   -0.35431    0.02000   -0.02000    0.00000
C     0.25499   -0.31526   -0.18360    0.03000    0.01000    0.01000
C     1.17864   -1.31177    0.14641    0.00000   -0.06000    0.01000
C     2.52740   -0.99598    0.32054   -0.02000    0.02000   -0.01000
C     2.96454    0.31765    0.13985    0.03000    0.01000    0.00000
C     2.05267    1.30618   -0.23414    0.00000   -0.03000    0.00000
C     0.70311    0.98849   -0.40879   -0.03000    0.05000   -0.02000
H     0.02417    1.77620   -0.76674    0.00000    0.06000   -0.03000
H     2.40469    2.33539   -0.41795    0.05000   -0.04000    0.02000
H     4.03128    0.56824    0.26713    0.03000    0.00000    0.01000
H     3.24866   -1.78443    0.59466    0.03000    0.07000    0.00000
H     0.84569   -2.35460    0.28348    0.02000   -0.07000    0.01000
H    -1.14205   -1.73698   -0.56674    0.09000   -0.03000    0.03000
O    -3.26863   -0.72717   -0.11062   -0.06000   -0.06000    0.00000
H    -2.09288    2.05014   -0.27668   -0.09000   -0.20000   -0.18000
H    -3.24812    1.54452    0.98810   -0.11000   -0.13000   -0.22000
H    -1.49493    1.44371    1.34378   -0.14000    0.83000    0.19000
19
Model[27]: IRIntensity=3.3718 KM/Mole;ReducedMass=1.8259 AMU;ForceConstant=1.3951 mDyne/A;Frequency=1138.7865 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000    0.07000    0.04000
C    -2.24033   -0.10436   -0.00124    0.01000   -0.07000   -0.04000
N    -1.07781   -0.74420   -0.35431    0.10000    0.03000    0.01000
C     0.25499   -0.31526   -0.18360    0.02000    0.01000   -0.02000
C     1.17864   -1.31177    0.14641    0.00000    0.14000   -0.02000
C     2.52740   -0.99598    0.32054   -0.02000   -0.05000    0.00000
C     2.96454    0.31765    0.13985   -0.02000    0.00000    0.00000
C     2.05267    1.30618   -0.23414   -0.02000    0.03000   -0.01000
C     0.70311    0.98849   -0.40879    0.05000   -0.14000    0.04000
H     0.02417    1.77620   -0.76674   -0.18000   -0.32000    0.05000
H     2.40469    2.33539   -0.41795   -0.53000    0.18000   -0.14000
H     4.03128    0.56824    0.26713   -0.01000   -0.05000    0.01000
H     3.24866   -1.78443    0.59466   -0.41000   -0.39000    0.00000
H     0.84569   -2.35460    0.28348   -0.12000    0.16000   -0.06000
H    -1.14205   -1.73698   -0.56674    0.24000    0.01000    0.02000
O    -3.26863   -0.72717   -0.11062   -0.04000   -0.02000    0.00000
H    -2.09288    2.05014   -0.27668    0.01000    0.05000    0.02000
H    -3.24812    1.54452    0.98810    0.02000    0.13000    0.03000
H    -1.49493    1.44371    1.34378    0.00000    0.11000    0.02000
19
Model[28]: IRIntensity=0.4469 KM/Mole;ReducedMass=1.3424 AMU;ForceConstant=1.1136 mDyne/A;Frequency=1186.5760 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032   -0.01000    0.02000    0.01000
C    -2.24033   -0.10436   -0.00124    0.01000   -0.03000   -0.01000
N    -1.07781   -0.74420   -0.35431    0.02000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360   -0.03000    0.06000   -0.02000
C     1.17864   -1.31177    0.14641   -0.01000   -0.01000    0.00000
C     2.52740   -0.99598    0.32054   -0.01000   -0.03000    0.00000
C     2.96454    0.31765    0.13985   -0.07000    0.03000   -0.02000
C     2.05267    1.30618   -0.23414    0.01000   -0.08000    0.02000
C     0.70311    0.98849   -0.40879    0.06000   -0.07000    0.03000
H     0.02417    1.77620   -0.76674    0.54000    0.33000   -0.02000
H     2.40469    2.33539   -0.41795   -0.33000    0.02000   -0.06000
H     4.03128    0.56824    0.26713   -0.13000    0.33000   -0.09000
H     3.24866   -1.78443    0.59466    0.37000    0.33000    0.01000
H     0.84569   -2.35460    0.28348   -0.22000    0.06000   -0.05000
H    -1.14205   -1.73698   -0.56674    0.11000   -0.01000    0.00000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.03000    0.03000    0.02000
H    -3.24812    1.54452    0.98810    0.00000    0.01000    0.03000
H    -1.49493    1.44371    1.34378    0.01000    0.02000   -0.01000
19
Model[29]: IRIntensity=2.3937 KM/Mole;ReducedMass=1.3235 AMU;ForceConstant=1.1295 mDyne/A;Frequency=1203.5153 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000   -0.01000    0.00000
C    -2.24033   -0.10436   -0.00124    0.00000    0.01000    0.01000
N    -1.07781   -0.74420   -0.35431   -0.03000   -0.02000    0.00000
C     0.25499   -0.31526   -0.18360    0.02000    0.00000    0.01000
C     1.17864   -1.31177    0.14641   -0.07000   -0.07000    0.00000
C     2.52740   -0.99598    0.32054    0.05000   -0.05000    0.02000
C     2.96454    0.31765    0.13985    0.08000    0.02000    0.01000
C     2.05267    1.30618   -0.23414   -0.01000    0.04000   -0.01000
C     0.70311    0.98849   -0.40879    0.02000    0.05000   -0.01000
H     0.02417    1.77620   -0.76674   -0.02000    0.02000    0.00000
H     2.40469    2.33539   -0.41795   -0.04000    0.05000   -0.01000
H     4.03128    0.56824    0.26713   -0.08000    0.80000   -0.18000
H     3.24866   -1.78443    0.59466   -0.29000   -0.35000    0.02000
H     0.84569   -2.35460    0.28348   -0.27000   -0.02000   -0.05000
H    -1.14205   -1.73698   -0.56674   -0.09000   -0.02000    0.00000
O    -3.26863   -0.72717   -0.11062    0.01000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.00000   -0.01000   -0.01000
H    -3.24812    1.54452    0.98810    0.00000   -0.01000    0.00000
H    -1.49493    1.44371    1.34378    0.00000   -0.01000    0.00000
19
Model[30]: IRIntensity=0.5618 KM/Mole;ReducedMass=1.5177 AMU;ForceConstant=1.3064 mDyne/A;Frequency=1208.7086 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000    0.02000    0.01000
C    -2.24033   -0.10436   -0.00124    0.01000   -0.03000   -0.01000
N    -1.07781   -0.74420   -0.35431    0.04000    0.02000    0.01000
C     0.25499   -0.31526   -0.18360    0.00000   -0.04000    0.00000
C     1.17864   -1.31177    0.14641   -0.01000    0.08000   -0.02000
C     2.52740   -0.99598    0.32054   -0.03000    0.09000   -0.02000
C     2.96454    0.31765    0.13985   -0.10000   -0.05000   -0.01000
C     2.05267    1.30618   -0.23414   -0.04000   -0.06000    0.00000
C     0.70311    0.98849   -0.40879    0.07000   -0.05000    0.03000
H     0.02417    1.77620   -0.76674    0.04000   -0.08000    0.02000
H     2.40469    2.33539   -0.41795    0.66000   -0.26000    0.18000
H     4.03128    0.56824    0.26713   -0.20000    0.44000   -0.12000
H     3.24866   -1.78443    0.59466   -0.17000   -0.04000   -0.03000
H     0.84569   -2.35460    0.28348    0.34000   -0.02000    0.06000
H    -1.14205   -1.73698   -0.56674    0.09000    0.02000    0.01000
O    -3.26863   -0.72717   -0.11062   -0.01000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.01000    0.02000    0.01000
H    -3.24812    1.54452    0.98810    0.01000    0.03000    0.01000
H    -1.49493    1.44371    1.34378    0.00000    0.03000    0.00000
19
Model[31]: IRIntensity=0.5682 KM/Mole;ReducedMass=1.0609 AMU;ForceConstant=0.9909 mDyne/A;Frequency=1259.0646 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000    0.00000    0.00000
C    -2.24033   -0.10436   -0.00124   -0.01000    0.01000    0.01000
N    -1.07781   -0.74420   -0.35431   -0.01000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360    0.00000   -0.02000    0.01000
C     1.17864   -1.31177    0.14641    0.03000   -0.02000    0.01000
C     2.52740   -0.99598    0.32054    0.00000    0.01000    0.00000
C     2.96454    0.31765    0.13985   -0.03000    0.00000    0.00000
C     2.05267    1.30618   -0.23414   -0.01000    0.01000   -0.01000
C     0.70311    0.98849   -0.40879    0.00000    0.03000   -0.01000
H     0.02417    1.77620   -0.76674    0.44000    0.41000   -0.04000
H     2.40469    2.33539   -0.41795   -0.23000    0.08000   -0.06000
H     4.03128    0.56824    0.26713   -0.01000   -0.10000    0.02000
H     3.24866   -1.78443    0.59466   -0.37000   -0.33000    0.00000
H     0.84569   -2.35460    0.28348    0.52000   -0.16000    0.12000
H    -1.14205   -1.73698   -0.56674   -0.02000    0.00000   -0.01000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.03000    0.00000    0.01000
H    -3.24812    1.54452    0.98810   -0.01000   -0.05000    0.01000
H    -1.49493    1.44371    1.34378    0.01000    0.01000   -0.02000
19
Model[32]: IRIntensity=1.9186 KM/Mole;ReducedMass=1.3772 AMU;ForceConstant=1.4486 mDyne/A;Frequency=1336.1164 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.01000    0.00000    0.00000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431   -0.01000   -0.01000    0.00000
C     0.25499   -0.31526   -0.18360   -0.01000    0.01000    0.00000
C     1.17864   -1.31177    0.14641   -0.09000    0.01000   -0.02000
C     2.52740   -0.99598    0.32054    0.01000    0.00000    0.00000
C     2.96454    0.31765    0.13985    0.01000   -0.11000    0.02000
C     2.05267    1.30618   -0.23414    0.00000   -0.01000    0.00000
C     0.70311    0.98849   -0.40879    0.08000    0.08000    0.00000
H     0.02417    1.77620   -0.76674   -0.29000   -0.23000    0.01000
H     2.40469    2.33539   -0.41795   -0.45000    0.13000   -0.10000
H     4.03128    0.56824    0.26713   -0.05000    0.22000   -0.05000
H     3.24866   -1.78443    0.59466    0.28000    0.25000    0.00000
H     0.84569   -2.35460    0.28348    0.57000   -0.17000    0.13000
H    -1.14205   -1.73698   -0.56674    0.03000   -0.01000   -0.02000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668   -0.10000   -0.01000   -0.03000
H    -3.24812    1.54452    0.98810    0.01000    0.06000   -0.01000
H    -1.49493    1.44371    1.34378   -0.05000   -0.06000    0.06000
19
Model[33]: IRIntensity=9.5267 KM/Mole;ReducedMass=1.1211 AMU;ForceConstant=1.2268 mDyne/A;Frequency=1362.8038 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.07000    0.04000   -0.03000
C    -2.24033   -0.10436   -0.00124   -0.01000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360   -0.01000    0.02000    0.00000
C     1.17864   -1.31177    0.14641    0.03000   -0.01000    0.01000
C     2.52740   -0.99598    0.32054   -0.01000   -0.01000    0.00000
C     2.96454    0.31765    0.13985   -0.01000    0.03000   -0.01000
C     2.05267    1.30618   -0.23414    0.02000   -0.01000    0.00000
C     0.70311    0.98849   -0.40879   -0.02000   -0.02000    0.00000
H     0.02417    1.77620   -0.76674    0.04000    0.02000   -0.02000
H     2.40469    2.33539   -0.41795    0.04000   -0.01000    0.01000
H     4.03128    0.56824    0.26713   -0.01000    0.01000    0.00000
H     3.24866   -1.78443    0.59466   -0.04000   -0.04000    0.00000
H     0.84569   -2.35460    0.28348    0.00000    0.00000    0.00000
H    -1.14205   -1.73698   -0.56674    0.04000    0.00000    0.00000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668   -0.52000   -0.17000   -0.30000
H    -3.24812    1.54452    0.98810    0.13000    0.11000    0.17000
H    -1.49493    1.44371    1.34378   -0.41000   -0.37000    0.48000
19
Model[34]: IRIntensity=4.7139 KM/Mole;ReducedMass=2.9457 AMU;ForceConstant=3.2732 mDyne/A;Frequency=1373.2973 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032   -0.01000   -0.02000    0.02000
C    -2.24033   -0.10436   -0.00124    0.00000    0.01000    0.00000
N    -1.07781   -0.74420   -0.35431   -0.01000    0.01000    0.00000
C     0.25499   -0.31526   -0.18360   -0.10000    0.15000   -0.05000
C     1.17864   -1.31177    0.14641    0.11000   -0.05000    0.03000
C     2.52740   -0.99598    0.32054   -0.12000   -0.16000    0.01000
C     2.96454    0.31765    0.13985    0.00000    0.13000   -0.03000
C     2.05267    1.30618   -0.23414    0.19000   -0.01000    0.04000
C     0.70311    0.98849   -0.40879   -0.14000   -0.08000   -0.01000
H     0.02417    1.77620   -0.76674   -0.30000   -0.22000    0.00000
H     2.40469    2.33539   -0.41795    0.13000    0.01000    0.01000
H     4.03128    0.56824    0.26713   -0.04000    0.36000   -0.08000
H     3.24866   -1.78443    0.59466    0.00000   -0.05000    0.02000
H     0.84569   -2.35460    0.28348    0.55000   -0.18000    0.13000
H    -1.14205   -1.73698   -0.56674    0.28000    0.00000   -0.03000
O    -3.26863   -0.72717   -0.11062    0.01000    0.01000    0.00000
H    -2.09288    2.05014   -0.27668    0.04000    0.07000    0.09000
H    -3.24812    1.54452    0.98810   -0.07000    0.03000   -0.17000
H    -1.49493    1.44371    1.34378    0.16000    0.04000   -0.16000
19
Model[35]: IRIntensity=11.5510 KM/Mole;ReducedMass=1.0774 AMU;ForceConstant=1.2245 mDyne/A;Frequency=1388.8481 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032   -0.04000    0.03000   -0.05000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360   -0.01000    0.01000    0.00000
C     1.17864   -1.31177    0.14641    0.00000    0.00000    0.00000
C     2.52740   -0.99598    0.32054   -0.01000   -0.01000    0.00000
C     2.96454    0.31765    0.13985    0.01000    0.00000    0.00000
C     2.05267    1.30618   -0.23414    0.01000    0.01000    0.00000
C     0.70311    0.98849   -0.40879   -0.01000    0.00000    0.00000
H     0.02417    1.77620   -0.76674   -0.06000   -0.04000    0.01000
H     2.40469    2.33539   -0.41795    0.01000    0.01000    0.00000
H     4.03128    0.56824    0.26713    0.00000    0.03000   -0.01000
H     3.24866   -1.78443    0.59466    0.03000    0.01000    0.00000
H     0.84569   -2.35460    0.28348    0.06000   -0.02000    0.01000
H    -1.14205   -1.73698   -0.56674    0.03000    0.00000    0.00000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.54000   -0.21000   -0.11000
H    -3.24812    1.54452    0.98810    0.19000   -0.34000    0.62000
H    -1.49493    1.44371    1.34378   -0.23000    0.16000    0.16000
19
Model[36]: IRIntensity=3.7041 KM/Mole;ReducedMass=1.2260 AMU;ForceConstant=1.4491 mDyne/A;Frequency=1416.3471 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032   -0.01000    0.13000    0.06000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360    0.00000    0.00000    0.00000
C     1.17864   -1.31177    0.14641    0.00000    0.00000    0.00000
C     2.52740   -0.99598    0.32054    0.00000    0.00000    0.00000
C     2.96454    0.31765    0.13985    0.00000    0.00000    0.00000
C     2.05267    1.30618   -0.23414    0.00000    0.00000    0.00000
C     0.70311    0.98849   -0.40879    0.00000    0.00000    0.00000
H     0.02417    1.77620   -0.76674   -0.02000   -0.01000    0.01000
H     2.40469    2.33539   -0.41795    0.00000    0.00000    0.00000
H     4.03128    0.56824    0.26713    0.00000    0.00000    0.00000
H     3.24866   -1.78443    0.59466    0.00000    0.00000    0.00000
H     0.84569   -2.35460    0.28348    0.00000    0.00000    0.00000
H    -1.14205   -1.73698   -0.56674    0.05000    0.00000    0.00000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.09000   -0.34000   -0.31000
H    -3.24812    1.54452    0.98810   -0.25000   -0.54000   -0.23000
H    -1.49493    1.44371    1.34378    0.29000   -0.50000   -0.15000
19
Model[37]: IRIntensity=24.2507 KM/Mole;ReducedMass=4.0765 AMU;ForceConstant=5.0359 mDyne/A;Frequency=1448.0043 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.01000   -0.05000   -0.03000
C    -2.24033   -0.10436   -0.00124   -0.11000    0.17000    0.07000
N    -1.07781   -0.74420   -0.35431   -0.04000   -0.13000   -0.05000
C     0.25499   -0.31526   -0.18360    0.23000    0.06000    0.04000
C     1.17864   -1.31177    0.14641    0.19000    0.03000    0.03000
C     2.52740   -0.99598    0.32054   -0.14000    0.11000   -0.05000
C     2.96454    0.31765    0.13985   -0.14000   -0.01000   -0.02000
C     2.05267    1.30618   -0.23414    0.10000   -0.18000    0.06000
C     0.70311    0.98849   -0.40879    0.07000    0.07000   -0.01000
H     0.02417    1.77620   -0.76674   -0.26000   -0.22000    0.02000
H     2.40469    2.33539   -0.41795   -0.42000   -0.02000   -0.07000
H     4.03128    0.56824    0.26713   -0.18000    0.15000   -0.06000
H     3.24866   -1.78443    0.59466   -0.30000   -0.03000   -0.04000
H     0.84569   -2.35460    0.28348   -0.23000    0.15000   -0.07000
H    -1.14205   -1.73698   -0.56674   -0.38000   -0.08000   -0.07000
O    -3.26863   -0.72717   -0.11062   -0.01000   -0.02000    0.00000
H    -2.09288    2.05014   -0.27668    0.07000   -0.05000   -0.02000
H    -3.24812    1.54452    0.98810   -0.02000   -0.18000    0.00000
H    -1.49493    1.44371    1.34378   -0.01000    0.02000   -0.01000
19
Model[38]: IRIntensity=64.5125 KM/Mole;ReducedMass=1.8861 AMU;ForceConstant=2.6394 mDyne/A;Frequency=1541.1351 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000   -0.04000   -0.02000
C    -2.24033   -0.10436   -0.00124   -0.09000    0.12000    0.05000
N    -1.07781   -0.74420   -0.35431   -0.01000   -0.06000   -0.01000
C     0.25499   -0.31526   -0.18360   -0.03000    0.09000   -0.03000
C     1.17864   -1.31177    0.14641   -0.05000   -0.07000    0.00000
C     2.52740   -0.99598    0.32054    0.09000    0.02000    0.01000
C     2.96454    0.31765    0.13985   -0.02000    0.06000   -0.02000
C     2.05267    1.30618   -0.23414   -0.09000   -0.04000   -0.01000
C     0.70311    0.98849   -0.40879    0.09000    0.00000    0.02000
H     0.02417    1.77620   -0.76674   -0.05000   -0.12000    0.02000
H     2.40469    2.33539   -0.41795    0.06000   -0.09000    0.03000
H     4.03128    0.56824    0.26713    0.04000   -0.22000    0.05000
H     3.24866   -1.78443    0.59466   -0.08000   -0.14000    0.01000
H     0.84569   -2.35460    0.28348   -0.02000   -0.08000    0.01000
H    -1.14205   -1.73698   -0.56674    0.89000   -0.09000   -0.07000
O    -3.26863   -0.72717   -0.11062    0.02000    0.01000    0.00000
H    -2.09288    2.05014   -0.27668    0.00000   -0.01000    0.00000
H    -3.24812    1.54452    0.98810   -0.01000   -0.05000   -0.01000
H    -1.49493    1.44371    1.34378   -0.01000    0.02000    0.00000
19
Model[39]: IRIntensity=134.8609 KM/Mole;ReducedMass=3.5659 AMU;ForceConstant=5.1978 mDyne/A;Frequency=1572.8923 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032   -0.01000    0.05000    0.02000
C    -2.24033   -0.10436   -0.00124    0.14000   -0.18000   -0.07000
N    -1.07781   -0.74420   -0.35431   -0.11000    0.06000    0.03000
C     0.25499   -0.31526   -0.18360   -0.08000    0.13000   -0.03000
C     1.17864   -1.31177    0.14641   -0.02000   -0.12000    0.02000
C     2.52740   -0.99598    0.32054    0.15000    0.05000    0.02000
C     2.96454    0.31765    0.13985   -0.12000    0.15000   -0.05000
C     2.05267    1.30618   -0.23414    0.00000   -0.15000    0.03000
C     0.70311    0.98849   -0.40879    0.14000    0.06000    0.01000
H     0.02417    1.77620   -0.76674   -0.24000   -0.27000    0.02000
H     2.40469    2.33539   -0.41795   -0.07000   -0.13000    0.01000
H     4.03128    0.56824    0.26713   -0.02000   -0.31000    0.06000
H     3.24866   -1.78443    0.59466   -0.21000   -0.27000    0.02000
H     0.84569   -2.35460    0.28348    0.02000   -0.12000    0.03000
H    -1.14205   -1.73698   -0.56674   -0.61000    0.07000    0.07000
O    -3.26863   -0.72717   -0.11062    0.02000    0.01000    0.00000
H    -2.09288    2.05014   -0.27668    0.02000    0.02000    0.01000
H    -3.24812    1.54452    0.98810    0.03000    0.10000    0.03000
H    -1.49493    1.44371    1.34378    0.02000   -0.01000   -0.01000
19
Model[40]: IRIntensity=2.8851 KM/Mole;ReducedMass=3.0313 AMU;ForceConstant=4.7294 mDyne/A;Frequency=1627.2922 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032   -0.01000    0.01000    0.01000
C    -2.24033   -0.10436   -0.00124    0.05000   -0.08000   -0.04000
N    -1.07781   -0.74420   -0.35431   -0.10000    0.07000    0.03000
C     0.25499   -0.31526   -0.18360   -0.14000   -0.11000   -0.01000
C     1.17864   -1.31177    0.14641    0.13000   -0.06000    0.03000
C     2.52740   -0.99598    0.32054    0.04000    0.17000   -0.03000
C     2.96454    0.31765    0.13985   -0.07000   -0.17000    0.02000
C     2.05267    1.30618   -0.23414    0.15000    0.01000    0.03000
C     0.70311    0.98849   -0.40879   -0.06000    0.08000   -0.03000
H     0.02417    1.77620   -0.76674   -0.12000    0.03000   -0.03000
H     2.40469    2.33539   -0.41795   -0.23000    0.12000   -0.07000
H     4.03128    0.56824    0.26713   -0.13000    0.14000   -0.05000
H     3.24866   -1.78443    0.59466   -0.16000   -0.02000   -0.03000
H     0.84569   -2.35460    0.28348   -0.37000    0.08000   -0.08000
H    -1.14205   -1.73698   -0.56674    0.71000    0.00000    0.02000
O    -3.26863   -0.72717   -0.11062    0.04000    0.02000    0.00000
H    -2.09288    2.05014   -0.27668    0.01000    0.01000    0.01000
H    -3.24812    1.54452    0.98810    0.02000    0.06000    0.02000
H    -1.49493    1.44371    1.34378    0.00000    0.01000    0.00000
19
Model[41]: IRIntensity=472.9343 KM/Mole;ReducedMass=6.6783 AMU;ForceConstant=11.6404 mDyne/A;Frequency=1719.9881 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.02000   -0.02000   -0.01000
C    -2.24033   -0.10436   -0.00124   -0.13000    0.16000    0.08000
N    -1.07781   -0.74420   -0.35431    0.45000   -0.04000   -0.03000
C     0.25499   -0.31526   -0.18360   -0.32000   -0.07000   -0.03000
C     1.17864   -1.31177    0.14641   -0.09000   -0.06000   -0.01000
C     2.52740   -0.99598    0.32054    0.17000    0.10000    0.01000
C     2.96454    0.31765    0.13985   -0.10000    0.01000   -0.02000
C     2.05267    1.30618   -0.23414    0.18000   -0.04000    0.04000
C     0.70311    0.98849   -0.40879   -0.05000    0.05000   -0.02000
H     0.02417    1.77620   -0.76674   -0.17000   -0.05000   -0.01000
H     2.40469    2.33539   -0.41795   -0.12000    0.05000   -0.03000
H     4.03128    0.56824    0.26713   -0.08000   -0.05000    0.00000
H     3.24866   -1.78443    0.59466   -0.07000   -0.13000    0.01000
H     0.84569   -2.35460    0.28348   -0.13000   -0.05000    0.00000
H    -1.14205   -1.73698   -0.56674   -0.64000    0.02000   -0.03000
O    -3.26863   -0.72717   -0.11062   -0.07000   -0.03000    0.00000
H    -2.09288    2.05014   -0.27668   -0.01000   -0.01000   -0.02000
H    -3.24812    1.54452    0.98810   -0.03000   -0.10000   -0.02000
H    -1.49493    1.44371    1.34378   -0.01000    0.00000    0.02000
19
Model[42]: IRIntensity=141.3152 KM/Mole;ReducedMass=9.7679 AMU;ForceConstant=18.1456 mDyne/A;Frequency=1775.6648 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000    0.00000    0.00000
C    -2.24033   -0.10436   -0.00124   -0.02000   -0.01000    0.01000
N    -1.07781   -0.74420   -0.35431    0.12000    0.01000    0.00000
C     0.25499   -0.31526   -0.18360   -0.36000    0.05000   -0.06000
C     1.17864   -1.31177    0.14641    0.46000   -0.11000    0.10000
C     2.52740   -0.99598    0.32054   -0.28000   -0.10000   -0.03000
C     2.96454    0.31765    0.13985    0.16000   -0.09000    0.05000
C     2.05267    1.30618   -0.23414   -0.38000    0.08000   -0.09000
C     0.70311    0.98849   -0.40879    0.32000    0.16000    0.02000
H     0.02417    1.77620   -0.76674   -0.08000   -0.14000    0.02000
H     2.40469    2.33539   -0.41795    0.09000   -0.05000    0.03000
H     4.03128    0.56824    0.26713    0.09000    0.07000    0.00000
H     3.24866   -1.78443    0.59466   -0.02000    0.10000   -0.02000
H     0.84569   -2.35460    0.28348   -0.21000    0.07000   -0.04000
H    -1.14205   -1.73698   -0.56674   -0.30000    0.03000   -0.01000
O    -3.26863   -0.72717   -0.11062   -0.01000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.00000    0.01000    0.00000
H    -3.24812    1.54452    0.98810    0.00000   -0.01000    0.00000
H    -1.49493    1.44371    1.34378    0.00000    0.00000    0.00000
19
Model[43]: IRIntensity=16.9032 KM/Mole;ReducedMass=8.2118 AMU;ForceConstant=15.3946 mDyne/A;Frequency=1783.7700 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000    0.00000    0.00000
C    -2.24033   -0.10436   -0.00124    0.01000    0.02000    0.01000
N    -1.07781   -0.74420   -0.35431    0.00000   -0.05000   -0.01000
C     0.25499   -0.31526   -0.18360    0.04000    0.48000   -0.08000
C     1.17864   -1.31177    0.14641    0.05000   -0.17000    0.04000
C     2.52740   -0.99598    0.32054    0.13000    0.25000   -0.03000
C     2.96454    0.31765    0.13985    0.05000   -0.36000    0.08000
C     2.05267    1.30618   -0.23414   -0.07000    0.17000   -0.05000
C     0.70311    0.98849   -0.40879   -0.15000   -0.31000    0.05000
H     0.02417    1.77620   -0.76674    0.15000   -0.03000    0.04000
H     2.40469    2.33539   -0.41795    0.10000    0.08000    0.00000
H     4.03128    0.56824    0.26713   -0.04000    0.10000   -0.03000
H     3.24866   -1.78443    0.59466   -0.12000    0.00000   -0.02000
H     0.84569   -2.35460    0.28348    0.02000   -0.12000    0.03000
H    -1.14205   -1.73698   -0.56674   -0.51000    0.01000   -0.01000
O    -3.26863   -0.72717   -0.11062   -0.01000   -0.01000    0.00000
H    -2.09288    2.05014   -0.27668    0.00000    0.00000    0.00000
H    -3.24812    1.54452    0.98810    0.00000   -0.01000    0.00000
H    -1.49493    1.44371    1.34378    0.00000   -0.01000    0.00000
19
Model[44]: IRIntensity=674.9984 KM/Mole;ReducedMass=11.8431 AMU;ForceConstant=32.9995 mDyne/A;Frequency=2174.6835 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032   -0.02000   -0.03000   -0.01000
C    -2.24033   -0.10436   -0.00124    0.67000    0.39000    0.07000
N    -1.07781   -0.74420   -0.35431   -0.05000    0.01000    0.01000
C     0.25499   -0.31526   -0.18360   -0.04000   -0.01000    0.00000
C     1.17864   -1.31177    0.14641    0.01000    0.00000    0.00000
C     2.52740   -0.99598    0.32054    0.00000    0.00000    0.00000
C     2.96454    0.31765    0.13985    0.00000    0.00000    0.00000
C     2.05267    1.30618   -0.23414    0.00000    0.00000    0.00000
C     0.70311    0.98849   -0.40879    0.01000    0.01000    0.00000
H     0.02417    1.77620   -0.76674   -0.01000    0.00000    0.00000
H     2.40469    2.33539   -0.41795    0.00000    0.00000    0.00000
H     4.03128    0.56824    0.26713    0.00000    0.00000    0.00000
H     3.24866   -1.78443    0.59466    0.00000    0.00000    0.00000
H     0.84569   -2.35460    0.28348   -0.01000   -0.01000    0.00000
H    -1.14205   -1.73698   -0.56674    0.29000   -0.02000    0.01000
O    -3.26863   -0.72717   -0.11062   -0.45000   -0.27000   -0.05000
H    -2.09288    2.05014   -0.27668    0.03000   -0.03000   -0.06000
H    -3.24812    1.54452    0.98810    0.04000    0.09000    0.03000
H    -1.49493    1.44371    1.34378    0.06000   -0.10000    0.01000
19
Model[45]: IRIntensity=10.4264 KM/Mole;ReducedMass=1.0900 AMU;ForceConstant=6.0914 mDyne/A;Frequency=3079.8580 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.08000    0.01000   -0.02000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360    0.00000    0.00000    0.00000
C     1.17864   -1.31177    0.14641    0.00000    0.00000    0.00000
C     2.52740   -0.99598    0.32054    0.00000    0.00000    0.00000
C     2.96454    0.31765    0.13985    0.00000    0.00000    0.00000
C     2.05267    1.30618   -0.23414    0.00000    0.00000    0.00000
C     0.70311    0.98849   -0.40879    0.00000    0.00000    0.00000
H     0.02417    1.77620   -0.76674    0.00000    0.00000    0.00000
H     2.40469    2.33539   -0.41795    0.00000    0.00000    0.00000
H     4.03128    0.56824    0.26713    0.00000    0.00000    0.00000
H     3.24866   -1.78443    0.59466    0.00000    0.00000    0.00000
H     0.84569   -2.35460    0.28348    0.00000    0.00000    0.00000
H    -1.14205   -1.73698   -0.56674    0.00000    0.00000    0.00000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668   -0.02000   -0.28000    0.30000
H    -3.24812    1.54452    0.98810   -0.69000    0.17000    0.32000
H    -1.49493    1.44371    1.34378   -0.29000   -0.05000   -0.36000
19
Model[46]: IRIntensity=9.7012 KM/Mole;ReducedMass=1.0927 AMU;ForceConstant=6.1680 mDyne/A;Frequency=3095.2271 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.03000   -0.03000    0.08000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360    0.00000    0.00000    0.00000
C     1.17864   -1.31177    0.14641    0.00000    0.00000    0.00000
C     2.52740   -0.99598    0.32054    0.00000    0.00000    0.00000
C     2.96454    0.31765    0.13985    0.00000    0.00000    0.00000
C     2.05267    1.30618   -0.23414    0.00000    0.00000    0.00000
C     0.70311    0.98849   -0.40879    0.00000    0.00000    0.00000
H     0.02417    1.77620   -0.76674    0.00000    0.00000    0.00000
H     2.40469    2.33539   -0.41795    0.00000    0.00000    0.00000
H     4.03128    0.56824    0.26713    0.00000    0.00000    0.00000
H     3.24866   -1.78443    0.59466    0.00000    0.00000    0.00000
H     0.84569   -2.35460    0.28348    0.00000    0.00000    0.00000
H    -1.14205   -1.73698   -0.56674    0.00000    0.00000    0.00000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.13000    0.47000   -0.50000
H    -3.24812    1.54452    0.98810    0.06000   -0.03000    0.02000
H    -1.49493    1.44371    1.34378   -0.49000   -0.10000   -0.49000
19
Model[47]: IRIntensity=0.3666 KM/Mole;ReducedMass=1.0766 AMU;ForceConstant=6.3356 mDyne/A;Frequency=3160.4549 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000    0.00000    0.00000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360    0.00000    0.00000    0.00000
C     1.17864   -1.31177    0.14641    0.01000    0.03000    0.00000
C     2.52740   -0.99598    0.32054    0.03000   -0.03000    0.01000
C     2.96454    0.31765    0.13985   -0.04000   -0.01000   -0.01000
C     2.05267    1.30618   -0.23414    0.01000    0.03000   -0.01000
C     0.70311    0.98849   -0.40879    0.00000    0.00000    0.00000
H     0.02417    1.77620   -0.76674   -0.03000    0.03000   -0.01000
H     2.40469    2.33539   -0.41795   -0.12000   -0.36000    0.06000
H     4.03128    0.56824    0.26713    0.56000    0.13000    0.07000
H     3.24866   -1.78443    0.59466   -0.40000    0.43000   -0.15000
H     0.84569   -2.35460    0.28348   -0.11000   -0.36000    0.05000
H    -1.14205   -1.73698   -0.56674    0.00000    0.00000    0.00000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.00000    0.00000    0.00000
H    -3.24812    1.54452    0.98810    0.00000    0.00000    0.00000
H    -1.49493    1.44371    1.34378    0.00000    0.00000    0.00000
19
Model[48]: IRIntensity=10.5604 KM/Mole;ReducedMass=1.0763 AMU;ForceConstant=6.3473 mDyne/A;Frequency=3163.6982 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000    0.00000    0.00000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360    0.00000    0.00000    0.00000
C     1.17864   -1.31177    0.14641    0.01000    0.04000   -0.01000
C     2.52740   -0.99598    0.32054    0.02000   -0.02000    0.01000
C     2.96454    0.31765    0.13985    0.03000    0.00000    0.00000
C     2.05267    1.30618   -0.23414   -0.02000   -0.05000    0.01000
C     0.70311    0.98849   -0.40879   -0.01000    0.00000    0.00000
H     0.02417    1.77620   -0.76674    0.06000   -0.08000    0.03000
H     2.40469    2.33539   -0.41795    0.20000    0.58000   -0.10000
H     4.03128    0.56824    0.26713   -0.35000   -0.09000   -0.04000
H     3.24866   -1.78443    0.59466   -0.27000    0.30000   -0.10000
H     0.84569   -2.35460    0.28348   -0.16000   -0.51000    0.07000
H    -1.14205   -1.73698   -0.56674    0.00000    0.00000    0.00000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.00000    0.00000    0.00000
H    -3.24812    1.54452    0.98810    0.00000    0.00000    0.00000
H    -1.49493    1.44371    1.34378    0.00000    0.00000    0.00000
19
Model[49]: IRIntensity=76.9219 KM/Mole;ReducedMass=1.0800 AMU;ForceConstant=6.3879 mDyne/A;Frequency=3168.3851 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000    0.00000    0.00000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360    0.00000    0.00000    0.00000
C     1.17864   -1.31177    0.14641   -0.01000   -0.05000    0.01000
C     2.52740   -0.99598    0.32054    0.02000   -0.02000    0.01000
C     2.96454    0.31765    0.13985   -0.03000   -0.01000    0.00000
C     2.05267    1.30618   -0.23414   -0.02000   -0.04000    0.01000
C     0.70311    0.98849   -0.40879    0.00000    0.00000    0.00000
H     0.02417    1.77620   -0.76674    0.06000   -0.07000    0.03000
H     2.40469    2.33539   -0.41795    0.17000    0.51000   -0.09000
H     4.03128    0.56824    0.26713    0.41000    0.09000    0.05000
H     3.24866   -1.78443    0.59466   -0.22000    0.24000   -0.08000
H     0.84569   -2.35460    0.28348    0.18000    0.59000   -0.08000
H    -1.14205   -1.73698   -0.56674    0.00000    0.00000    0.00000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.00000    0.00000    0.00000
H    -3.24812    1.54452    0.98810    0.00000    0.00000    0.00000
H    -1.49493    1.44371    1.34378    0.00000    0.00000    0.00000
19
Model[50]: IRIntensity=64.5474 KM/Mole;ReducedMass=1.0863 AMU;ForceConstant=6.4560 mDyne/A;Frequency=3176.0624 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000    0.00000    0.00000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360    0.00000    0.00000    0.00000
C     1.17864   -1.31177    0.14641    0.01000    0.03000    0.00000
C     2.52740   -0.99598    0.32054   -0.03000    0.04000   -0.01000
C     2.96454    0.31765    0.13985   -0.05000   -0.01000   -0.01000
C     2.05267    1.30618   -0.23414   -0.01000   -0.03000    0.00000
C     0.70311    0.98849   -0.40879   -0.01000    0.01000   -0.01000
H     0.02417    1.77620   -0.76674    0.14000   -0.16000    0.07000
H     2.40469    2.33539   -0.41795    0.10000    0.31000   -0.06000
H     4.03128    0.56824    0.26713    0.56000    0.13000    0.07000
H     3.24866   -1.78443    0.59466    0.38000   -0.41000    0.14000
H     0.84569   -2.35460    0.28348   -0.12000   -0.39000    0.05000
H    -1.14205   -1.73698   -0.56674    0.00000    0.01000    0.00000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.00000   -0.01000    0.01000
H    -3.24812    1.54452    0.98810    0.01000    0.00000   -0.01000
H    -1.49493    1.44371    1.34378   -0.01000    0.00000   -0.01000
19
Model[51]: IRIntensity=9.0817 KM/Mole;ReducedMass=1.0290 AMU;ForceConstant=6.1550 mDyne/A;Frequency=3186.3234 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032   -0.01000    0.04000    0.01000
C    -2.24033   -0.10436   -0.00124    0.00000    0.01000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360    0.00000    0.00000    0.00000
C     1.17864   -1.31177    0.14641    0.00000    0.00000    0.00000
C     2.52740   -0.99598    0.32054    0.00000    0.00000    0.00000
C     2.96454    0.31765    0.13985    0.00000    0.00000    0.00000
C     2.05267    1.30618   -0.23414    0.00000    0.00000    0.00000
C     0.70311    0.98849   -0.40879    0.00000    0.00000    0.00000
H     0.02417    1.77620   -0.76674    0.02000   -0.03000    0.01000
H     2.40469    2.33539   -0.41795   -0.01000   -0.02000    0.00000
H     4.03128    0.56824    0.26713   -0.02000    0.00000    0.00000
H     3.24866   -1.78443    0.59466   -0.01000    0.01000    0.00000
H     0.84569   -2.35460    0.28348    0.00000    0.01000    0.00000
H    -1.14205   -1.73698   -0.56674    0.00000    0.00000    0.00000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668   -0.09000   -0.37000    0.43000
H    -3.24812    1.54452    0.98810    0.55000   -0.11000   -0.25000
H    -1.49493    1.44371    1.34378   -0.37000   -0.05000   -0.38000
19
Model[52]: IRIntensity=25.6583 KM/Mole;ReducedMass=1.0821 AMU;ForceConstant=6.5018 mDyne/A;Frequency=3193.4052 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000    0.00000    0.00000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000    0.00000    0.00000
C     0.25499   -0.31526   -0.18360    0.00000    0.00000    0.00000
C     1.17864   -1.31177    0.14641    0.00000    0.01000    0.00000
C     2.52740   -0.99598    0.32054    0.00000    0.01000    0.00000
C     2.96454    0.31765    0.13985   -0.01000    0.00000    0.00000
C     2.05267    1.30618   -0.23414    0.00000   -0.02000    0.00000
C     0.70311    0.98849   -0.40879    0.05000   -0.06000    0.03000
H     0.02417    1.77620   -0.76674   -0.60000    0.69000   -0.31000
H     2.40469    2.33539   -0.41795    0.07000    0.20000   -0.03000
H     4.03128    0.56824    0.26713    0.10000    0.02000    0.01000
H     3.24866   -1.78443    0.59466    0.05000   -0.06000    0.02000
H     0.84569   -2.35460    0.28348   -0.02000   -0.07000    0.01000
H    -1.14205   -1.73698   -0.56674    0.00000    0.00000    0.00000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.00000   -0.02000    0.02000
H    -3.24812    1.54452    0.98810    0.03000   -0.01000   -0.01000
H    -1.49493    1.44371    1.34378   -0.02000    0.00000   -0.02000
19
Model[53]: IRIntensity=109.1624 KM/Mole;ReducedMass=1.0682 AMU;ForceConstant=6.8225 mDyne/A;Frequency=3292.4786 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C    -2.25483    1.31248    0.54032    0.00000    0.00000    0.00000
C    -2.24033   -0.10436   -0.00124    0.00000    0.00000    0.00000
N    -1.07781   -0.74420   -0.35431    0.00000   -0.07000   -0.02000
C     0.25499   -0.31526   -0.18360    0.00000    0.00000    0.00000
C     1.17864   -1.31177    0.14641    0.00000    0.00000    0.00000
C     2.52740   -0.99598    0.32054    0.00000    0.00000    0.00000
C     2.96454    0.31765    0.13985    0.00000    0.00000    0.00000
C     2.05267    1.30618   -0.23414    0.00000    0.00000    0.00000
C     0.70311    0.98849   -0.40879    0.00000    0.00000    0.00000
H     0.02417    1.77620   -0.76674    0.00000    0.00000    0.00000
H     2.40469    2.33539   -0.41795    0.00000    0.00000    0.00000
H     4.03128    0.56824    0.26713    0.00000    0.00000    0.00000
H     3.24866   -1.78443    0.59466    0.00000    0.00000    0.00000
H     0.84569   -2.35460    0.28348    0.00000    0.01000    0.00000
H    -1.14205   -1.73698   -0.56674    0.06000    0.97000    0.22000
O    -3.26863   -0.72717   -0.11062    0.00000    0.00000    0.00000
H    -2.09288    2.05014   -0.27668    0.00000    0.00000    0.00000
H    -3.24812    1.54452    0.98810    0.00000    0.00000    0.00000
H    -1.49493    1.44371    1.34378    0.00000    0.00000    0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="N-H stretch (~3466 cm-1)" peakShape="broad" model="2acetan.53" xMax="3480" xMin="3450"    />
<PeakData id="2" title="methyl C-H asymmetric stretch(~3100 cm-1)" peakShape="broad" model="2acetan.46" xMax="3120" xMin="3090"    />
<PeakData id="3" title="methyl C-H symmetric stretch (~3070 cm-1)" peakShape="broad" model="2acetan.51" xMax="3088" xMin="3052"    />
<PeakData id="4" title="Ar C-H asymmetric stretch(~3032 cm-1)" peakShape="broad" model="2acetan.47" xMax="3048" xMin="3020"    />
<PeakData id="5" title="Ar C-H symmetric stretch (~2942 cm-1)" peakShape="broad" model="2acetan.50" xMax="2960" xMin="2920"    />
<PeakData id="6" title="C=O stretch (~1725 cm-1)" peakShape="broad" model="2acetan.44" xMax="1750" xMin="1700"    />
<PeakData id="7" title="NH bend (~1520 cm-1)" peakShape="broad" model="2acetan.38" xMax="1536" xMin="1506"    />
<PeakData id="8" title="C=C aromatic ring (~1600 cm-1)" peakShape="broad" model="2acetan.34" xMax="1605" xMin="1592"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 8.988153E-07
##FIRSTX= 3966
##FIRSTY= 9.894294E-01
##LASTX= 450
##NPOINTS= 1759
##MINY= 1.073095E-01
##MAXY= 1.006125
##XYDATA= (X++(Y..Y))
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##END= $$ end of acetanilide
##END= $$ end of file