##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=
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
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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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H -2.75189 -0.82050 0.29822 -0.30000 -0.60000 0.22000
##$PEAKS=
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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=
acetanilide
RLDSViewer 3D 0
19 19 0 0 0 0 0 0 0 0999 V2000
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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
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M END
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
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C 3.00774 -0.51003 0.66975
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H 0.25480 -1.00812 -0.39578
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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
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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
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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
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N -1.07781 -0.74420 -0.35431 0.03000 0.08000 0.10000
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C 2.96454 0.31765 0.13985 -0.07000 -0.02000 0.01000
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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450A119390 $$checkpoint
##END= $$ end of acetanilide
##END= $$ end of file