##TITLE= hydroxyacetone - Gaussian simulations
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=2
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= hydroxyacetone
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##ORIGIN= WebMO
##OWNER= public domain
##LONGDATE= 2012/03/31 19:30:56.0065 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= computed
##$MODELS=
<Models>
<ModelData id="hydroxyacetone" type="MOL">
hydroxyacetone (1-propanol-2-one)
RLDSViewer          3D                             0

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.8580    1.3254    0.0115 C   0  0  0  0  0  0  0  0  0  1
    0.6078   -0.1802    0.0044 C   0  0  0  0  0  0  0  0  0  2
   -0.8334   -0.7048    0.0361 C   0  0  0  0  0  0  0  0  0  3
   -1.7944    0.3384   -0.0334 O   0  0  0  0  0  0  0  0  0  4
   -2.6587   -0.0470   -0.0300 H   0  0  0  0  0  0  0  0  0  5
   -0.9790   -1.2725    0.9562 H   0  0  0  0  0  0  0  0  0  6
   -0.9731   -1.3899   -0.7993 H   0  0  0  0  0  0  0  0  0  7
    1.5506   -0.9668   -0.0266 O   0  0  0  0  0  0  0  0  0  8
    0.7151    1.7246    1.0146 H   0  0  0  0  0  0  0  0  0  9
    0.1740    1.8340   -0.6675 H   0  0  0  0  0  0  0  0  0 10
    1.8777    1.5358   -0.3060 H   0  0  0  0  0  0  0  0  0 11
  1  9  1  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  2  8  2  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
M  END
  </ModelData>
 <ModelData id="1" type="XYZVIB" baseModel="hydroxyacetone" vibrationScale=".1">
11
Model[1]: Convg=0.7762D-08;-V/T=2.0027;Energy=NaN;Range=M.O.s;E(RHF)=-266.801820718 A.U.;PATH=Calculation 1;Input
C     0.00000    0.00000    0.00000
C     0.00000    0.00000    1.52632
C     1.33627    0.00000    2.27987
O     2.45286    0.10300    1.40868
H     3.24219    0.11794    1.93047
H     1.41107   -0.92114    2.85952
H     1.33983    0.83255    2.98248
O    -1.05928    0.00022    2.14786
H     0.23275   -0.99565   -0.37493
H     0.73995    0.70051   -0.38646
H    -0.97947    0.29345   -0.37314
11
Model[2]: Convg=0.7762D-08;-V/T=2.0027;Energy=-266.80182;Range=M.O.s;E(RHF)=-266.801820718 A.U.;PATH=Calculation 1;Standard
C     0.85802    1.32543    0.01145
C     0.60784   -0.18023    0.00440
C    -0.83344   -0.70478    0.03613
O    -1.79437    0.33836   -0.03340
H    -2.65868   -0.04699   -0.02995
H    -0.97898   -1.27251    0.95623
H    -0.97313   -1.38991   -0.79928
O     1.55057   -0.96680   -0.02660
H     0.71508    1.72456    1.01461
H     0.17399    1.83404   -0.66753
H     1.87769    1.53575   -0.30598
11
Model[3]: IRIntensity=30.2931 KM/Mole;ReducedMass=2.5583 AMU;ForceConstant=0.0303 mDyne/A;Frequency=141.7684 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.01000    0.00000    0.11000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.01000    0.22000
O    -1.79437    0.33836   -0.03340   -0.01000   -0.02000   -0.20000
H    -2.65868   -0.04699   -0.02995    0.00000   -0.02000    0.06000
H    -0.97898   -1.27251    0.95623    0.02000    0.40000    0.46000
H    -0.97313   -1.38991   -0.79928   -0.01000   -0.34000    0.51000
O     1.55057   -0.96680   -0.02660   -0.01000    0.00000   -0.14000
H     0.71508    1.72456    1.01461    0.13000   -0.10000    0.17000
H     0.17399    1.83404   -0.66753   -0.05000    0.08000    0.23000
H     1.87769    1.53575   -0.30598   -0.02000    0.02000    0.02000
11
Model[4]: IRIntensity=127.2211 KM/Mole;ReducedMass=1.0744 AMU;ForceConstant=0.0283 mDyne/A;Frequency=211.5302 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.03000   -0.01000    0.01000
C     0.60784   -0.18023    0.00440    0.00000   -0.01000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000   -0.01000   -0.03000
O    -1.79437    0.33836   -0.03340    0.02000    0.01000   -0.04000
H    -2.65868   -0.04699   -0.02995    0.00000    0.08000    0.92000
H    -0.97898   -1.27251    0.95623    0.00000    0.01000   -0.02000
H    -0.97313   -1.38991   -0.79928   -0.01000   -0.01000   -0.02000
O     1.55057   -0.96680   -0.02660    0.01000    0.00000    0.01000
H     0.71508    1.72456    1.01461   -0.25000    0.03000   -0.04000
H     0.17399    1.83404   -0.66753    0.08000   -0.05000   -0.14000
H     1.87769    1.53575   -0.30598    0.02000    0.01000    0.19000
11
Model[5]: IRIntensity=15.3270 KM/Mole;ReducedMass=1.1593 AMU;ForceConstant=0.0318 mDyne/A;Frequency=215.6549 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.05000   -0.01000    0.01000
C     0.60784   -0.18023    0.00440    0.00000   -0.02000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.00000    0.05000
O    -1.79437    0.33836   -0.03340    0.04000    0.03000    0.03000
H    -2.65868   -0.04699   -0.02995    0.03000    0.05000   -0.37000
H    -0.97898   -1.27251    0.95623    0.00000    0.03000    0.07000
H    -0.97313   -1.38991   -0.79928   -0.03000   -0.03000    0.07000
O     1.55057   -0.96680   -0.02660    0.01000   -0.01000   -0.05000
H     0.71508    1.72456    1.01461   -0.60000    0.10000   -0.12000
H     0.17399    1.83404   -0.66753    0.23000   -0.14000   -0.39000
H     1.87769    1.53575   -0.30598    0.08000    0.02000    0.47000
11
Model[6]: IRIntensity=11.4400 KM/Mole;ReducedMass=2.7587 AMU;ForceConstant=0.1444 mDyne/A;Frequency=298.0168 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.25000    0.05000    0.01000
C     0.60784   -0.18023    0.00440    0.01000    0.09000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.05000    0.00000
O    -1.79437    0.33836   -0.03340   -0.20000   -0.13000    0.01000
H    -2.65868   -0.04699   -0.02995   -0.11000   -0.32000    0.11000
H    -0.97898   -1.27251    0.95623    0.09000    0.02000   -0.01000
H    -0.97313   -1.38991   -0.79928    0.10000    0.03000   -0.01000
O     1.55057   -0.96680   -0.02660   -0.06000    0.00000   -0.02000
H     0.71508    1.72456    1.01461   -0.02000    0.18000   -0.09000
H     0.17399    1.83404   -0.66753    0.56000    0.11000   -0.28000
H     1.87769    1.53575   -0.30598    0.39000   -0.16000    0.31000
11
Model[7]: IRIntensity=3.1458 KM/Mole;ReducedMass=6.1873 AMU;ForceConstant=1.0140 mDyne/A;Frequency=527.3939 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.05000    0.16000    0.00000
C     0.60784   -0.18023    0.00440   -0.22000    0.12000    0.08000
C    -0.83344   -0.70478    0.03613    0.07000   -0.19000    0.01000
O    -1.79437    0.33836   -0.03340    0.34000   -0.12000   -0.01000
H    -2.65868   -0.04699   -0.02995    0.21000    0.20000   -0.01000
H    -0.97898   -1.27251    0.95623    0.05000   -0.29000   -0.05000
H    -0.97313   -1.38991   -0.79928    0.23000   -0.12000   -0.08000
O     1.55057   -0.96680   -0.02660   -0.34000    0.03000   -0.04000
H     0.71508    1.72456    1.01461    0.21000    0.36000   -0.06000
H     0.17399    1.83404   -0.66753    0.23000    0.29000   -0.09000
H     1.87769    1.53575   -0.30598    0.12000   -0.21000   -0.04000
11
Model[8]: IRIntensity=22.9570 KM/Mole;ReducedMass=3.4540 AMU;ForceConstant=0.6286 mDyne/A;Frequency=555.7874 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.09000   -0.13000   -0.01000
C     0.60784   -0.18023    0.00440   -0.12000   -0.06000    0.03000
C    -0.83344   -0.70478    0.03613   -0.19000   -0.16000    0.02000
O    -1.79437    0.33836   -0.03340    0.02000    0.04000    0.00000
H    -2.65868   -0.04699   -0.02995   -0.09000    0.28000   -0.01000
H    -0.97898   -1.27251    0.95623   -0.30000   -0.15000    0.00000
H    -0.97313   -1.38991   -0.79928   -0.26000   -0.12000   -0.01000
O     1.55057   -0.96680   -0.02660    0.14000    0.25000   -0.02000
H     0.71508    1.72456    1.01461    0.24000   -0.02000   -0.03000
H     0.17399    1.83404   -0.66753    0.33000    0.09000   -0.07000
H     1.87769    1.53575   -0.30598    0.19000   -0.56000    0.02000
11
Model[9]: IRIntensity=9.3351 KM/Mole;ReducedMass=2.4107 AMU;ForceConstant=0.4990 mDyne/A;Frequency=592.7302 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.01000    0.00000   -0.01000
C     0.60784   -0.18023    0.00440    0.04000   -0.01000    0.30000
C    -0.83344   -0.70478    0.03613    0.00000    0.02000    0.03000
O    -1.79437    0.33836   -0.03340   -0.04000    0.01000   -0.05000
H    -2.65868   -0.04699   -0.02995   -0.02000   -0.03000    0.03000
H    -0.97898   -1.27251    0.95623   -0.31000   -0.25000   -0.19000
H    -0.97313   -1.38991   -0.79928    0.27000    0.27000   -0.22000
O     1.55057   -0.96680   -0.02660    0.03000   -0.02000   -0.13000
H     0.71508    1.72456    1.01461    0.09000    0.45000   -0.18000
H     0.17399    1.83404   -0.66753   -0.14000   -0.35000   -0.15000
H     1.87769    1.53575   -0.30598   -0.08000   -0.04000   -0.27000
11
Model[10]: IRIntensity=1.8242 KM/Mole;ReducedMass=3.5318 AMU;ForceConstant=1.2952 mDyne/A;Frequency=788.9515 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.06000    0.32000    0.01000
C     0.60784   -0.18023    0.00440    0.09000   -0.07000   -0.03000
C    -0.83344   -0.70478    0.03613   -0.19000   -0.19000    0.00000
O    -1.79437    0.33836   -0.03340   -0.02000    0.02000    0.00000
H    -2.65868   -0.04699   -0.02995   -0.15000    0.30000   -0.02000
H    -0.97898   -1.27251    0.95623   -0.27000   -0.12000    0.04000
H    -0.97313   -1.38991   -0.79928   -0.34000   -0.20000    0.03000
O     1.55057   -0.96680   -0.02660    0.09000   -0.13000    0.00000
H     0.71508    1.72456    1.01461    0.01000    0.33000    0.00000
H     0.17399    1.83404   -0.66753    0.01000    0.25000    0.00000
H     1.87769    1.53575   -0.30598    0.03000    0.50000    0.00000
11
Model[11]: IRIntensity=3.3397 KM/Mole;ReducedMass=1.3218 AMU;ForceConstant=0.7455 mDyne/A;Frequency=978.3852 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.01000    0.00000   -0.09000
C     0.60784   -0.18023    0.00440    0.01000    0.02000   -0.01000
C    -0.83344   -0.70478    0.03613   -0.01000   -0.01000    0.14000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000   -0.03000
H    -2.65868   -0.04699   -0.02995   -0.01000    0.03000    0.02000
H    -0.97898   -1.27251    0.95623   -0.29000   -0.40000   -0.15000
H    -0.97313   -1.38991   -0.79928    0.27000    0.35000   -0.20000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.12000   -0.52000    0.11000
H     0.17399    1.83404   -0.66753    0.02000    0.29000    0.14000
H     1.87769    1.53575   -0.30598    0.06000    0.18000    0.19000
11
Model[12]: IRIntensity=10.5624 KM/Mole;ReducedMass=1.6442 AMU;ForceConstant=1.1511 mDyne/A;Frequency=1090.0644 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.13000    0.09000    0.00000
C     0.60784   -0.18023    0.00440   -0.06000   -0.11000    0.00000
C    -0.83344   -0.70478    0.03613    0.06000    0.05000    0.02000
O    -1.79437    0.33836   -0.03340   -0.02000    0.02000   -0.01000
H    -2.65868   -0.04699   -0.02995    0.11000   -0.25000    0.02000
H    -0.97898   -1.27251    0.95623    0.00000   -0.01000   -0.03000
H    -0.97313   -1.38991   -0.79928    0.05000    0.11000   -0.02000
O     1.55057   -0.96680   -0.02660    0.06000   -0.05000    0.00000
H     0.71508    1.72456    1.01461    0.27000    0.15000    0.03000
H     0.17399    1.83404   -0.66753    0.30000    0.57000   -0.08000
H     1.87769    1.53575   -0.30598    0.03000   -0.57000    0.08000
11
Model[13]: IRIntensity=59.9849 KM/Mole;ReducedMass=4.7656 AMU;ForceConstant=3.7579 mDyne/A;Frequency=1156.8902 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.03000    0.02000    0.00000
C     0.60784   -0.18023    0.00440   -0.04000   -0.07000    0.00000
C    -0.83344   -0.70478    0.03613   -0.28000    0.34000   -0.01000
O    -1.79437    0.33836   -0.03340    0.20000   -0.24000    0.01000
H    -2.65868   -0.04699   -0.02995    0.28000   -0.37000    0.02000
H    -0.97898   -1.27251    0.95623   -0.37000    0.26000   -0.05000
H    -0.97313   -1.38991   -0.79928   -0.37000    0.31000    0.00000
O     1.55057   -0.96680   -0.02660    0.06000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.04000    0.04000   -0.01000
H     0.17399    1.83404   -0.66753   -0.03000   -0.02000    0.02000
H     1.87769    1.53575   -0.30598   -0.01000    0.20000   -0.02000
11
Model[14]: IRIntensity=0.3913 KM/Mole;ReducedMass=1.9321 AMU;ForceConstant=1.6976 mDyne/A;Frequency=1221.1745 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.01000   -0.01000    0.13000
C     0.60784   -0.18023    0.00440   -0.01000    0.00000   -0.21000
C    -0.83344   -0.70478    0.03613    0.00000    0.01000    0.14000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000   -0.04000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000    0.01000
H    -0.97898   -1.27251    0.95623    0.02000   -0.42000   -0.12000
H    -0.97313   -1.38991   -0.79928   -0.01000    0.39000   -0.18000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.04000
H     0.71508    1.72456    1.01461    0.06000    0.53000   -0.09000
H     0.17399    1.83404   -0.66753    0.00000   -0.38000   -0.15000
H     1.87769    1.53575   -0.30598   -0.09000   -0.11000   -0.25000
11
Model[15]: IRIntensity=156.7310 KM/Mole;ReducedMass=1.6999 AMU;ForceConstant=1.6848 mDyne/A;Frequency=1296.9924 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.09000   -0.03000    0.01000
C     0.60784   -0.18023    0.00440    0.11000    0.14000   -0.01000
C    -0.83344   -0.70478    0.03613   -0.07000    0.04000    0.00000
O    -1.79437    0.33836   -0.03340    0.01000   -0.09000    0.01000
H    -2.65868   -0.04699   -0.02995   -0.35000    0.74000   -0.04000
H    -0.97898   -1.27251    0.95623    0.13000    0.00000    0.01000
H    -0.97313   -1.38991   -0.79928    0.16000    0.00000    0.00000
O     1.55057   -0.96680   -0.02660    0.02000   -0.05000    0.00000
H     0.71508    1.72456    1.01461    0.15000   -0.03000    0.04000
H     0.17399    1.83404   -0.66753    0.09000    0.08000   -0.08000
H     1.87769    1.53575   -0.30598    0.00000   -0.42000    0.04000
11
Model[16]: IRIntensity=90.2193 KM/Mole;ReducedMass=1.6954 AMU;ForceConstant=1.8845 mDyne/A;Frequency=1373.5173 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.05000   -0.02000    0.01000
C     0.60784   -0.18023    0.00440    0.15000    0.16000   -0.01000
C    -0.83344   -0.70478    0.03613   -0.03000   -0.07000    0.00000
O    -1.79437    0.33836   -0.03340    0.02000    0.03000    0.00000
H    -2.65868   -0.04699   -0.02995    0.28000   -0.56000    0.03000
H    -0.97898   -1.27251    0.95623   -0.48000    0.02000   -0.01000
H    -0.97313   -1.38991   -0.79928   -0.44000   -0.02000    0.01000
O     1.55057   -0.96680   -0.02660   -0.04000   -0.02000    0.00000
H     0.71508    1.72456    1.01461    0.09000   -0.10000    0.05000
H     0.17399    1.83404   -0.66753    0.03000   -0.05000   -0.09000
H     1.87769    1.53575   -0.30598    0.01000   -0.31000    0.02000
11
Model[17]: IRIntensity=2.3550 KM/Mole;ReducedMass=1.1006 AMU;ForceConstant=1.2508 mDyne/A;Frequency=1388.8541 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.00000    0.00000   -0.03000
C     0.60784   -0.18023    0.00440    0.01000    0.01000    0.07000
C    -0.83344   -0.70478    0.03613    0.00000    0.00000    0.03000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000   -0.04000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000   -0.02000
H    -0.97898   -1.27251    0.95623    0.64000   -0.26000   -0.02000
H    -0.97313   -1.38991   -0.79928   -0.66000    0.24000   -0.06000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000   -0.01000
H     0.71508    1.72456    1.01461    0.01000   -0.09000    0.01000
H     0.17399    1.83404   -0.66753   -0.02000    0.05000    0.03000
H     1.87769    1.53575   -0.30598    0.02000    0.01000    0.07000
11
Model[18]: IRIntensity=17.8692 KM/Mole;ReducedMass=1.2779 AMU;ForceConstant=1.8228 mDyne/A;Frequency=1555.9320 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.04000    0.14000    0.01000
C     0.60784   -0.18023    0.00440   -0.04000   -0.02000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.01000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000   -0.01000    0.00000
H    -0.97898   -1.27251    0.95623    0.06000    0.00000    0.00000
H    -0.97313   -1.38991   -0.79928    0.05000    0.00000    0.00000
O     1.55057   -0.96680   -0.02660    0.01000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.20000   -0.52000    0.23000
H     0.17399    1.83404   -0.66753   -0.21000   -0.48000   -0.20000
H     1.87769    1.53575   -0.30598    0.09000   -0.49000   -0.19000
11
Model[19]: IRIntensity=2.6238 KM/Mole;ReducedMass=1.4760 AMU;ForceConstant=2.1760 mDyne/A;Frequency=1581.8153 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.02000    0.02000    0.00000
C     0.60784   -0.18023    0.00440   -0.01000   -0.05000    0.00000
C    -0.83344   -0.70478    0.03613    0.18000    0.02000    0.00000
O    -1.79437    0.33836   -0.03340   -0.02000   -0.06000    0.00000
H    -2.65868   -0.04699   -0.02995   -0.22000    0.41000   -0.02000
H    -0.97898   -1.27251    0.95623   -0.58000    0.15000   -0.05000
H    -0.97313   -1.38991   -0.79928   -0.58000    0.16000    0.03000
O     1.55057   -0.96680   -0.02660   -0.02000    0.02000    0.00000
H     0.71508    1.72456    1.01461   -0.09000    0.01000   -0.01000
H     0.17399    1.83404   -0.66753   -0.04000    0.01000    0.05000
H     1.87769    1.53575   -0.30598    0.02000   -0.04000   -0.03000
11
Model[20]: IRIntensity=22.6043 KM/Mole;ReducedMass=1.0753 AMU;ForceConstant=1.6303 mDyne/A;Frequency=1604.1954 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.05000    0.02000    0.00000
C     0.60784   -0.18023    0.00440    0.01000   -0.04000    0.00000
C    -0.83344   -0.70478    0.03613    0.01000    0.01000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995   -0.02000    0.04000    0.00000
H    -0.97898   -1.27251    0.95623   -0.03000   -0.02000   -0.02000
H    -0.97313   -1.38991   -0.79928   -0.01000   -0.01000    0.02000
O     1.55057   -0.96680   -0.02660   -0.02000    0.02000    0.00000
H     0.71508    1.72456    1.01461    0.64000   -0.19000    0.18000
H     0.17399    1.83404   -0.66753    0.18000   -0.30000   -0.46000
H     1.87769    1.53575   -0.30598   -0.01000    0.33000    0.27000
11
Model[21]: IRIntensity=6.8437 KM/Mole;ReducedMass=1.0582 AMU;ForceConstant=1.6622 mDyne/A;Frequency=1632.7592 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.01000   -0.02000    0.05000
C     0.60784   -0.18023    0.00440    0.01000    0.00000    0.02000
C    -0.83344   -0.70478    0.03613    0.01000    0.02000   -0.01000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995   -0.01000    0.01000    0.00000
H    -0.97898   -1.27251    0.95623    0.00000   -0.16000   -0.11000
H    -0.97313   -1.38991   -0.79928   -0.05000   -0.15000    0.14000
O     1.55057   -0.96680   -0.02660   -0.01000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.20000   -0.22000    0.09000
H     0.17399    1.83404   -0.66753    0.48000    0.21000   -0.29000
H     1.87769    1.53575   -0.30598   -0.24000    0.19000   -0.60000
11
Model[22]: IRIntensity=5.8440 KM/Mole;ReducedMass=1.0810 AMU;ForceConstant=1.7176 mDyne/A;Frequency=1642.2224 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.00000    0.00000    0.02000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.01000
C    -0.83344   -0.70478    0.03613   -0.01000   -0.08000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000   -0.01000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000    0.00000
H    -0.97898   -1.27251    0.95623    0.07000    0.55000    0.38000
H    -0.97313   -1.38991   -0.79928    0.05000    0.50000   -0.45000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.03000   -0.08000    0.04000
H     0.17399    1.83404   -0.66753    0.15000    0.05000   -0.11000
H     1.87769    1.53575   -0.30598   -0.07000    0.07000   -0.17000
11
Model[23]: IRIntensity=169.8189 KM/Mole;ReducedMass=8.0502 AMU;ForceConstant=15.5257 mDyne/A;Frequency=1809.2427 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.02000    0.05000    0.00000
C     0.60784   -0.18023    0.00440    0.49000   -0.41000   -0.02000
C    -0.83344   -0.70478    0.03613   -0.09000    0.03000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995   -0.01000    0.00000    0.00000
H    -0.97898   -1.27251    0.95623    0.24000    0.01000    0.06000
H    -0.97313   -1.38991   -0.79928    0.28000    0.01000   -0.06000
O     1.55057   -0.96680   -0.02660   -0.30000    0.25000    0.01000
H     0.71508    1.72456    1.01461   -0.18000    0.09000   -0.04000
H     0.17399    1.83404   -0.66753   -0.07000    0.20000    0.16000
H     1.87769    1.53575   -0.30598    0.07000   -0.38000   -0.06000
11
Model[24]: IRIntensity=33.9945 KM/Mole;ReducedMass=1.0595 AMU;ForceConstant=6.2808 mDyne/A;Frequency=3172.0153 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.00000    0.01000    0.00000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.02000    0.06000   -0.02000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000    0.01000    0.00000
H    -0.97898   -1.27251    0.95623   -0.11000   -0.42000    0.71000
H    -0.97313   -1.38991   -0.79928   -0.06000   -0.32000   -0.42000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461    0.01000   -0.03000   -0.08000
H     0.17399    1.83404   -0.66753    0.05000   -0.04000    0.05000
H     1.87769    1.53575   -0.30598   -0.07000   -0.01000    0.02000
11
Model[25]: IRIntensity=2.2133 KM/Mole;ReducedMass=1.0362 AMU;ForceConstant=6.1648 mDyne/A;Frequency=3177.7694 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.00000   -0.05000    0.00000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.01000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000    0.00000
H    -0.97898   -1.27251    0.95623   -0.02000   -0.06000    0.10000
H    -0.97313   -1.38991   -0.79928   -0.01000   -0.04000   -0.06000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.08000    0.22000    0.56000
H     0.17399    1.83404   -0.66753   -0.38000    0.27000   -0.37000
H     1.87769    1.53575   -0.30598    0.47000    0.08000   -0.15000
11
Model[26]: IRIntensity=35.5291 KM/Mole;ReducedMass=1.1053 AMU;ForceConstant=6.7195 mDyne/A;Frequency=3212.2458 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.00000    0.00000    0.00000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000   -0.02000   -0.09000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000    0.00000
H    -0.97898   -1.27251    0.95623   -0.08000   -0.28000    0.44000
H    -0.97313   -1.38991   -0.79928    0.11000    0.53000    0.65000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461    0.00000   -0.01000   -0.02000
H     0.17399    1.83404   -0.66753   -0.01000    0.01000   -0.01000
H     1.87769    1.53575   -0.30598    0.01000    0.00000    0.00000
11
Model[27]: IRIntensity=11.5745 KM/Mole;ReducedMass=1.1019 AMU;ForceConstant=6.8422 mDyne/A;Frequency=3246.3551 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.04000   -0.01000    0.08000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.00000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000    0.00000
H    -0.97898   -1.27251    0.95623    0.00000    0.01000   -0.02000
H    -0.97313   -1.38991   -0.79928    0.00000   -0.01000   -0.01000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461    0.10000   -0.25000   -0.61000
H     0.17399    1.83404   -0.66753   -0.47000    0.35000   -0.45000
H     1.87769    1.53575   -0.30598   -0.07000   -0.01000    0.04000
11
Model[28]: IRIntensity=14.2616 KM/Mole;ReducedMass=1.1046 AMU;ForceConstant=6.9017 mDyne/A;Frequency=3256.4899 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.09000   -0.01000   -0.04000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.00000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000    0.00000
H    -0.97898   -1.27251    0.95623    0.00000    0.00000    0.00000
H    -0.97313   -1.38991   -0.79928    0.00000    0.01000    0.01000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.04000    0.15000    0.38000
H     0.17399    1.83404   -0.66753   -0.17000    0.13000   -0.19000
H     1.87769    1.53575   -0.30598   -0.81000   -0.16000    0.25000
11
Model[29]: IRIntensity=67.8215 KM/Mole;ReducedMass=1.0672 AMU;ForceConstant=10.7074 mDyne/A;Frequency=4126.6558 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.00000    0.00000    0.00000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.00000    0.00000
O    -1.79437    0.33836   -0.03340   -0.06000   -0.02000    0.00000
H    -2.65868   -0.04699   -0.02995    0.92000    0.40000    0.00000
H    -0.97898   -1.27251    0.95623    0.00000    0.00000    0.00000
H    -0.97313   -1.38991   -0.79928    0.00000    0.00000    0.00000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461    0.00000    0.00000    0.00000
H     0.17399    1.83404   -0.66753    0.00000    0.00000    0.00000
H     1.87769    1.53575   -0.30598    0.00000    0.00000    0.00000
  </ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="O-H stretch (~4125 cm-1)" peakShape="broad" model="1.29" xMax="4150" xMin="4100"    />
<PeakData id="2" title="asymm stretch of methyl C-H group (~3246 cm-1)" peakShape="broad" model="1.27" xMax="3270" xMin="3230"    />
<PeakData id="3" title="asymm stretch of methylene C-H group (~3211 cm-1)" peakShape="broad" model="1.26" xMax="3228" xMin="3191"    />
<PeakData id="4" title="symm stretch of methyl C-H group (~3176 cm-1)" peakShape="broad" model="1.25" xMax="3186" xMin="3160"    />
<PeakData id="5" title="Carbonyl stretching band (~1808 cm-1)" peakShape="broad" model="1.23" xMax="1828" xMin="1788"      />
<PeakData id="6" title="asymm stretch of methyl group (~1606 cm-1)" peakShape="broad" model="1.20" xMax="1626" xMin="1586"    />
<PeakData id="7" title="symm stretch of methyl group (~1558 cm-1)" peakShape="broad" model="1.18" xMax="1578" xMin="1538"     />
<PeakData id="8" title="asymm stretch of methyl group (~1373 cm-1)" peakShape="broad" model="1.16" xMax="1393" xMin="1353"    />
<PeakData id="9" title=" (~1299 cm-1)" peakShape="broad" model="1.15" xMax="1319" xMin="1279"    />
<PeakData id="10" title="C-C of aromatic group (~1156 cm-1)" peakShape="broad" model="1.13" xMax="1176" xMin="1136"    />
<PeakData id="11" title="symm stretch of CH3 group (~1093 cm-1)" peakShape="broad" model="1.12" xMax="1113" xMin="1073"    />
<PeakData id="12" title="C-H twist of methyl group (~979 cm-1)" peakShape="broad" model="1.11" xMax="999" xMin="959"    />
<PeakData id="13" title="scissors of aromatic C-H groups (~788 cm-1)" peakShape="broad" model="1.10" xMax="808" xMin="768"    />
<PeakData id="14" title="scissors of CH group (~568 cm-1)" peakShape="broad" model="1.8" xMax="588" xMin="548"    />
<PeakData id="15" title="symm stretch of CH3 group (~295 cm-1)" peakShape="broad" model="1.6" xMax="315" xMin="275"    />
<PeakData id="16" title="symm stretch of CH group (~214 cm-1)" peakShape="broad" model="1.5" xMax="234" xMin="194"    />
<PeakData id="17" title="asymm bend of CH3 group (~143 cm-1)" peakShape="broad" model="1.3" xMax="163" xMin="123"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.800000E-07
##FIRSTX= 4.326656E+03
##FIRSTY= 9.848000E-01
##LASTX= -5.823200E+01
##NPOINTS= 2001
##MINY= 2.000000E-02
##MAXY= 1
##XYDATA= (X++(Y..Y))
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4241.15I74898j735j734j939Tk143k245k347k551k653k857l061l163I43061
4210.456I39286l878m286m489m898n306n715o122o633p143p755q469H65306
4181.955H55306j0918j2041j3061j4388j5714j7245j8980k0816k2857F84286
4157.838F56939k9796l2245l4694l6837l8775m0000m0510l9694l7755B92347
4133.721B63061k3265j6020q470m08P551J5204K2449K8776L3775L7449C99694
4107.411D40102M0102L8980L7143L4897L2449L0103K7551K5306K3061G50714
4083.295G69898J7449J5918J4490J3265J2041J1123J0102R285Q572P857H97245
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3910.091A006939L06K04L06K04UL06K05K04WJ02K04UJ02K04J02K04J03A011531
3857.473A011633K04J02UK04J02VK04J02YJ03J02%J02W%J02U%J02U%A015102
3778.545A015204%J02%J02T%J02%J02%J02%J02T%J02%TJ02%J03%J02A016429
3723.734A020408%U1q16%Tj02o12j02%Wj03%Vj02%Uk142%j02%j03%j02A016122
3592.187A016020%j02T%j02%k04j02%k143%j02S4k04j02Uj03k04j02A010816
3517.644A010612j02k04j02k04j02k04j02k04Tj02k04k05k04Uj02l06A007449
3475.988A007245k04Tl06k04k05l06k04l06Uk04l06Tm09l06Tm08l06A001735
3432.139A001429m09m08Tn10m08n10m09n10Uo13n10o12Up15p14Tp15I90306
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-58.232I94694  $$checkpoint
##END= $$ end of IR
##TITLE= hydroxyacetone
##JCAMP-DX= 5.01
##DATA TYPE= RAMAN SPECTRUM
##DATA CLASS= XYDATA
##ORIGIN= WebMO
##OWNER= public domain
##LONGDATE= 2012/03/31 19:33:10.0997 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= computed
##$MODELS=
<Models>
<ModelData id="hydroxyacetone" type="MOL">
hydroxyacetone (1-propanol-2-one)
RLDSViewer          3D                             0

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.8580    1.3254    0.0115 C   0  0  0  0  0  0  0  0  0  1
    0.6078   -0.1802    0.0044 C   0  0  0  0  0  0  0  0  0  2
   -0.8334   -0.7048    0.0361 C   0  0  0  0  0  0  0  0  0  3
   -1.7944    0.3384   -0.0334 O   0  0  0  0  0  0  0  0  0  4
   -2.6587   -0.0470   -0.0300 H   0  0  0  0  0  0  0  0  0  5
   -0.9790   -1.2725    0.9562 H   0  0  0  0  0  0  0  0  0  6
   -0.9731   -1.3899   -0.7993 H   0  0  0  0  0  0  0  0  0  7
    1.5506   -0.9668   -0.0266 O   0  0  0  0  0  0  0  0  0  8
    0.7151    1.7246    1.0146 H   0  0  0  0  0  0  0  0  0  9
    0.1740    1.8340   -0.6675 H   0  0  0  0  0  0  0  0  0 10
    1.8777    1.5358   -0.3060 H   0  0  0  0  0  0  0  0  0 11
  1  9  1  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  2  8  2  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
M  END
  </ModelData>
 <ModelData id="2" type="XYZVIB" baseModel="hydroxyacetone" vibrationScale=".1">
11
Model[1]: Convg=0.7762D-08;-V/T=2.0027;Energy=NaN;Range=M.O.s;E(RHF)=-266.801820718 A.U.;PATH=Calculation 1;Input
C     0.00000    0.00000    0.00000
C     0.00000    0.00000    1.52632
C     1.33627    0.00000    2.27987
O     2.45286    0.10300    1.40868
H     3.24219    0.11794    1.93047
H     1.41107   -0.92114    2.85952
H     1.33983    0.83255    2.98248
O    -1.05928    0.00022    2.14786
H     0.23275   -0.99565   -0.37493
H     0.73995    0.70051   -0.38646
H    -0.97947    0.29345   -0.37314
11
Model[2]: Convg=0.7762D-08;-V/T=2.0027;Energy=-266.80182;Range=M.O.s;E(RHF)=-266.801820718 A.U.;PATH=Calculation 1;Standard
C     0.85802    1.32543    0.01145
C     0.60784   -0.18023    0.00440
C    -0.83344   -0.70478    0.03613
O    -1.79437    0.33836   -0.03340
H    -2.65868   -0.04699   -0.02995
H    -0.97898   -1.27251    0.95623
H    -0.97313   -1.38991   -0.79928
O     1.55057   -0.96680   -0.02660
H     0.71508    1.72456    1.01461
H     0.17399    1.83404   -0.66753
H     1.87769    1.53575   -0.30598
11
Model[3]: IRIntensity=30.2931 KM/Mole;ReducedMass=2.5583 AMU;ForceConstant=0.0303 mDyne/A;Frequency=141.7684 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.01000    0.00000    0.11000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.01000    0.22000
O    -1.79437    0.33836   -0.03340   -0.01000   -0.02000   -0.20000
H    -2.65868   -0.04699   -0.02995    0.00000   -0.02000    0.06000
H    -0.97898   -1.27251    0.95623    0.02000    0.40000    0.46000
H    -0.97313   -1.38991   -0.79928   -0.01000   -0.34000    0.51000
O     1.55057   -0.96680   -0.02660   -0.01000    0.00000   -0.14000
H     0.71508    1.72456    1.01461    0.13000   -0.10000    0.17000
H     0.17399    1.83404   -0.66753   -0.05000    0.08000    0.23000
H     1.87769    1.53575   -0.30598   -0.02000    0.02000    0.02000
11
Model[4]: IRIntensity=127.2211 KM/Mole;ReducedMass=1.0744 AMU;ForceConstant=0.0283 mDyne/A;Frequency=211.5302 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.03000   -0.01000    0.01000
C     0.60784   -0.18023    0.00440    0.00000   -0.01000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000   -0.01000   -0.03000
O    -1.79437    0.33836   -0.03340    0.02000    0.01000   -0.04000
H    -2.65868   -0.04699   -0.02995    0.00000    0.08000    0.92000
H    -0.97898   -1.27251    0.95623    0.00000    0.01000   -0.02000
H    -0.97313   -1.38991   -0.79928   -0.01000   -0.01000   -0.02000
O     1.55057   -0.96680   -0.02660    0.01000    0.00000    0.01000
H     0.71508    1.72456    1.01461   -0.25000    0.03000   -0.04000
H     0.17399    1.83404   -0.66753    0.08000   -0.05000   -0.14000
H     1.87769    1.53575   -0.30598    0.02000    0.01000    0.19000
11
Model[5]: IRIntensity=15.3270 KM/Mole;ReducedMass=1.1593 AMU;ForceConstant=0.0318 mDyne/A;Frequency=215.6549 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.05000   -0.01000    0.01000
C     0.60784   -0.18023    0.00440    0.00000   -0.02000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.00000    0.05000
O    -1.79437    0.33836   -0.03340    0.04000    0.03000    0.03000
H    -2.65868   -0.04699   -0.02995    0.03000    0.05000   -0.37000
H    -0.97898   -1.27251    0.95623    0.00000    0.03000    0.07000
H    -0.97313   -1.38991   -0.79928   -0.03000   -0.03000    0.07000
O     1.55057   -0.96680   -0.02660    0.01000   -0.01000   -0.05000
H     0.71508    1.72456    1.01461   -0.60000    0.10000   -0.12000
H     0.17399    1.83404   -0.66753    0.23000   -0.14000   -0.39000
H     1.87769    1.53575   -0.30598    0.08000    0.02000    0.47000
11
Model[6]: IRIntensity=11.4400 KM/Mole;ReducedMass=2.7587 AMU;ForceConstant=0.1444 mDyne/A;Frequency=298.0168 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.25000    0.05000    0.01000
C     0.60784   -0.18023    0.00440    0.01000    0.09000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.05000    0.00000
O    -1.79437    0.33836   -0.03340   -0.20000   -0.13000    0.01000
H    -2.65868   -0.04699   -0.02995   -0.11000   -0.32000    0.11000
H    -0.97898   -1.27251    0.95623    0.09000    0.02000   -0.01000
H    -0.97313   -1.38991   -0.79928    0.10000    0.03000   -0.01000
O     1.55057   -0.96680   -0.02660   -0.06000    0.00000   -0.02000
H     0.71508    1.72456    1.01461   -0.02000    0.18000   -0.09000
H     0.17399    1.83404   -0.66753    0.56000    0.11000   -0.28000
H     1.87769    1.53575   -0.30598    0.39000   -0.16000    0.31000
11
Model[7]: IRIntensity=3.1458 KM/Mole;ReducedMass=6.1873 AMU;ForceConstant=1.0140 mDyne/A;Frequency=527.3939 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.05000    0.16000    0.00000
C     0.60784   -0.18023    0.00440   -0.22000    0.12000    0.08000
C    -0.83344   -0.70478    0.03613    0.07000   -0.19000    0.01000
O    -1.79437    0.33836   -0.03340    0.34000   -0.12000   -0.01000
H    -2.65868   -0.04699   -0.02995    0.21000    0.20000   -0.01000
H    -0.97898   -1.27251    0.95623    0.05000   -0.29000   -0.05000
H    -0.97313   -1.38991   -0.79928    0.23000   -0.12000   -0.08000
O     1.55057   -0.96680   -0.02660   -0.34000    0.03000   -0.04000
H     0.71508    1.72456    1.01461    0.21000    0.36000   -0.06000
H     0.17399    1.83404   -0.66753    0.23000    0.29000   -0.09000
H     1.87769    1.53575   -0.30598    0.12000   -0.21000   -0.04000
11
Model[8]: IRIntensity=22.9570 KM/Mole;ReducedMass=3.4540 AMU;ForceConstant=0.6286 mDyne/A;Frequency=555.7874 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.09000   -0.13000   -0.01000
C     0.60784   -0.18023    0.00440   -0.12000   -0.06000    0.03000
C    -0.83344   -0.70478    0.03613   -0.19000   -0.16000    0.02000
O    -1.79437    0.33836   -0.03340    0.02000    0.04000    0.00000
H    -2.65868   -0.04699   -0.02995   -0.09000    0.28000   -0.01000
H    -0.97898   -1.27251    0.95623   -0.30000   -0.15000    0.00000
H    -0.97313   -1.38991   -0.79928   -0.26000   -0.12000   -0.01000
O     1.55057   -0.96680   -0.02660    0.14000    0.25000   -0.02000
H     0.71508    1.72456    1.01461    0.24000   -0.02000   -0.03000
H     0.17399    1.83404   -0.66753    0.33000    0.09000   -0.07000
H     1.87769    1.53575   -0.30598    0.19000   -0.56000    0.02000
11
Model[9]: IRIntensity=9.3351 KM/Mole;ReducedMass=2.4107 AMU;ForceConstant=0.4990 mDyne/A;Frequency=592.7302 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.01000    0.00000   -0.01000
C     0.60784   -0.18023    0.00440    0.04000   -0.01000    0.30000
C    -0.83344   -0.70478    0.03613    0.00000    0.02000    0.03000
O    -1.79437    0.33836   -0.03340   -0.04000    0.01000   -0.05000
H    -2.65868   -0.04699   -0.02995   -0.02000   -0.03000    0.03000
H    -0.97898   -1.27251    0.95623   -0.31000   -0.25000   -0.19000
H    -0.97313   -1.38991   -0.79928    0.27000    0.27000   -0.22000
O     1.55057   -0.96680   -0.02660    0.03000   -0.02000   -0.13000
H     0.71508    1.72456    1.01461    0.09000    0.45000   -0.18000
H     0.17399    1.83404   -0.66753   -0.14000   -0.35000   -0.15000
H     1.87769    1.53575   -0.30598   -0.08000   -0.04000   -0.27000
11
Model[10]: IRIntensity=1.8242 KM/Mole;ReducedMass=3.5318 AMU;ForceConstant=1.2952 mDyne/A;Frequency=788.9515 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.06000    0.32000    0.01000
C     0.60784   -0.18023    0.00440    0.09000   -0.07000   -0.03000
C    -0.83344   -0.70478    0.03613   -0.19000   -0.19000    0.00000
O    -1.79437    0.33836   -0.03340   -0.02000    0.02000    0.00000
H    -2.65868   -0.04699   -0.02995   -0.15000    0.30000   -0.02000
H    -0.97898   -1.27251    0.95623   -0.27000   -0.12000    0.04000
H    -0.97313   -1.38991   -0.79928   -0.34000   -0.20000    0.03000
O     1.55057   -0.96680   -0.02660    0.09000   -0.13000    0.00000
H     0.71508    1.72456    1.01461    0.01000    0.33000    0.00000
H     0.17399    1.83404   -0.66753    0.01000    0.25000    0.00000
H     1.87769    1.53575   -0.30598    0.03000    0.50000    0.00000
11
Model[11]: IRIntensity=3.3397 KM/Mole;ReducedMass=1.3218 AMU;ForceConstant=0.7455 mDyne/A;Frequency=978.3852 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.01000    0.00000   -0.09000
C     0.60784   -0.18023    0.00440    0.01000    0.02000   -0.01000
C    -0.83344   -0.70478    0.03613   -0.01000   -0.01000    0.14000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000   -0.03000
H    -2.65868   -0.04699   -0.02995   -0.01000    0.03000    0.02000
H    -0.97898   -1.27251    0.95623   -0.29000   -0.40000   -0.15000
H    -0.97313   -1.38991   -0.79928    0.27000    0.35000   -0.20000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.12000   -0.52000    0.11000
H     0.17399    1.83404   -0.66753    0.02000    0.29000    0.14000
H     1.87769    1.53575   -0.30598    0.06000    0.18000    0.19000
11
Model[12]: IRIntensity=10.5624 KM/Mole;ReducedMass=1.6442 AMU;ForceConstant=1.1511 mDyne/A;Frequency=1090.0644 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.13000    0.09000    0.00000
C     0.60784   -0.18023    0.00440   -0.06000   -0.11000    0.00000
C    -0.83344   -0.70478    0.03613    0.06000    0.05000    0.02000
O    -1.79437    0.33836   -0.03340   -0.02000    0.02000   -0.01000
H    -2.65868   -0.04699   -0.02995    0.11000   -0.25000    0.02000
H    -0.97898   -1.27251    0.95623    0.00000   -0.01000   -0.03000
H    -0.97313   -1.38991   -0.79928    0.05000    0.11000   -0.02000
O     1.55057   -0.96680   -0.02660    0.06000   -0.05000    0.00000
H     0.71508    1.72456    1.01461    0.27000    0.15000    0.03000
H     0.17399    1.83404   -0.66753    0.30000    0.57000   -0.08000
H     1.87769    1.53575   -0.30598    0.03000   -0.57000    0.08000
11
Model[13]: IRIntensity=59.9849 KM/Mole;ReducedMass=4.7656 AMU;ForceConstant=3.7579 mDyne/A;Frequency=1156.8902 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.03000    0.02000    0.00000
C     0.60784   -0.18023    0.00440   -0.04000   -0.07000    0.00000
C    -0.83344   -0.70478    0.03613   -0.28000    0.34000   -0.01000
O    -1.79437    0.33836   -0.03340    0.20000   -0.24000    0.01000
H    -2.65868   -0.04699   -0.02995    0.28000   -0.37000    0.02000
H    -0.97898   -1.27251    0.95623   -0.37000    0.26000   -0.05000
H    -0.97313   -1.38991   -0.79928   -0.37000    0.31000    0.00000
O     1.55057   -0.96680   -0.02660    0.06000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.04000    0.04000   -0.01000
H     0.17399    1.83404   -0.66753   -0.03000   -0.02000    0.02000
H     1.87769    1.53575   -0.30598   -0.01000    0.20000   -0.02000
11
Model[14]: IRIntensity=0.3913 KM/Mole;ReducedMass=1.9321 AMU;ForceConstant=1.6976 mDyne/A;Frequency=1221.1745 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.01000   -0.01000    0.13000
C     0.60784   -0.18023    0.00440   -0.01000    0.00000   -0.21000
C    -0.83344   -0.70478    0.03613    0.00000    0.01000    0.14000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000   -0.04000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000    0.01000
H    -0.97898   -1.27251    0.95623    0.02000   -0.42000   -0.12000
H    -0.97313   -1.38991   -0.79928   -0.01000    0.39000   -0.18000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.04000
H     0.71508    1.72456    1.01461    0.06000    0.53000   -0.09000
H     0.17399    1.83404   -0.66753    0.00000   -0.38000   -0.15000
H     1.87769    1.53575   -0.30598   -0.09000   -0.11000   -0.25000
11
Model[15]: IRIntensity=156.7310 KM/Mole;ReducedMass=1.6999 AMU;ForceConstant=1.6848 mDyne/A;Frequency=1296.9924 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.09000   -0.03000    0.01000
C     0.60784   -0.18023    0.00440    0.11000    0.14000   -0.01000
C    -0.83344   -0.70478    0.03613   -0.07000    0.04000    0.00000
O    -1.79437    0.33836   -0.03340    0.01000   -0.09000    0.01000
H    -2.65868   -0.04699   -0.02995   -0.35000    0.74000   -0.04000
H    -0.97898   -1.27251    0.95623    0.13000    0.00000    0.01000
H    -0.97313   -1.38991   -0.79928    0.16000    0.00000    0.00000
O     1.55057   -0.96680   -0.02660    0.02000   -0.05000    0.00000
H     0.71508    1.72456    1.01461    0.15000   -0.03000    0.04000
H     0.17399    1.83404   -0.66753    0.09000    0.08000   -0.08000
H     1.87769    1.53575   -0.30598    0.00000   -0.42000    0.04000
11
Model[16]: IRIntensity=90.2193 KM/Mole;ReducedMass=1.6954 AMU;ForceConstant=1.8845 mDyne/A;Frequency=1373.5173 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.05000   -0.02000    0.01000
C     0.60784   -0.18023    0.00440    0.15000    0.16000   -0.01000
C    -0.83344   -0.70478    0.03613   -0.03000   -0.07000    0.00000
O    -1.79437    0.33836   -0.03340    0.02000    0.03000    0.00000
H    -2.65868   -0.04699   -0.02995    0.28000   -0.56000    0.03000
H    -0.97898   -1.27251    0.95623   -0.48000    0.02000   -0.01000
H    -0.97313   -1.38991   -0.79928   -0.44000   -0.02000    0.01000
O     1.55057   -0.96680   -0.02660   -0.04000   -0.02000    0.00000
H     0.71508    1.72456    1.01461    0.09000   -0.10000    0.05000
H     0.17399    1.83404   -0.66753    0.03000   -0.05000   -0.09000
H     1.87769    1.53575   -0.30598    0.01000   -0.31000    0.02000
11
Model[17]: IRIntensity=2.3550 KM/Mole;ReducedMass=1.1006 AMU;ForceConstant=1.2508 mDyne/A;Frequency=1388.8541 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.00000    0.00000   -0.03000
C     0.60784   -0.18023    0.00440    0.01000    0.01000    0.07000
C    -0.83344   -0.70478    0.03613    0.00000    0.00000    0.03000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000   -0.04000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000   -0.02000
H    -0.97898   -1.27251    0.95623    0.64000   -0.26000   -0.02000
H    -0.97313   -1.38991   -0.79928   -0.66000    0.24000   -0.06000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000   -0.01000
H     0.71508    1.72456    1.01461    0.01000   -0.09000    0.01000
H     0.17399    1.83404   -0.66753   -0.02000    0.05000    0.03000
H     1.87769    1.53575   -0.30598    0.02000    0.01000    0.07000
11
Model[18]: IRIntensity=17.8692 KM/Mole;ReducedMass=1.2779 AMU;ForceConstant=1.8228 mDyne/A;Frequency=1555.9320 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.04000    0.14000    0.01000
C     0.60784   -0.18023    0.00440   -0.04000   -0.02000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.01000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000   -0.01000    0.00000
H    -0.97898   -1.27251    0.95623    0.06000    0.00000    0.00000
H    -0.97313   -1.38991   -0.79928    0.05000    0.00000    0.00000
O     1.55057   -0.96680   -0.02660    0.01000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.20000   -0.52000    0.23000
H     0.17399    1.83404   -0.66753   -0.21000   -0.48000   -0.20000
H     1.87769    1.53575   -0.30598    0.09000   -0.49000   -0.19000
11
Model[19]: IRIntensity=2.6238 KM/Mole;ReducedMass=1.4760 AMU;ForceConstant=2.1760 mDyne/A;Frequency=1581.8153 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.02000    0.02000    0.00000
C     0.60784   -0.18023    0.00440   -0.01000   -0.05000    0.00000
C    -0.83344   -0.70478    0.03613    0.18000    0.02000    0.00000
O    -1.79437    0.33836   -0.03340   -0.02000   -0.06000    0.00000
H    -2.65868   -0.04699   -0.02995   -0.22000    0.41000   -0.02000
H    -0.97898   -1.27251    0.95623   -0.58000    0.15000   -0.05000
H    -0.97313   -1.38991   -0.79928   -0.58000    0.16000    0.03000
O     1.55057   -0.96680   -0.02660   -0.02000    0.02000    0.00000
H     0.71508    1.72456    1.01461   -0.09000    0.01000   -0.01000
H     0.17399    1.83404   -0.66753   -0.04000    0.01000    0.05000
H     1.87769    1.53575   -0.30598    0.02000   -0.04000   -0.03000
11
Model[20]: IRIntensity=22.6043 KM/Mole;ReducedMass=1.0753 AMU;ForceConstant=1.6303 mDyne/A;Frequency=1604.1954 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.05000    0.02000    0.00000
C     0.60784   -0.18023    0.00440    0.01000   -0.04000    0.00000
C    -0.83344   -0.70478    0.03613    0.01000    0.01000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995   -0.02000    0.04000    0.00000
H    -0.97898   -1.27251    0.95623   -0.03000   -0.02000   -0.02000
H    -0.97313   -1.38991   -0.79928   -0.01000   -0.01000    0.02000
O     1.55057   -0.96680   -0.02660   -0.02000    0.02000    0.00000
H     0.71508    1.72456    1.01461    0.64000   -0.19000    0.18000
H     0.17399    1.83404   -0.66753    0.18000   -0.30000   -0.46000
H     1.87769    1.53575   -0.30598   -0.01000    0.33000    0.27000
11
Model[21]: IRIntensity=6.8437 KM/Mole;ReducedMass=1.0582 AMU;ForceConstant=1.6622 mDyne/A;Frequency=1632.7592 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.01000   -0.02000    0.05000
C     0.60784   -0.18023    0.00440    0.01000    0.00000    0.02000
C    -0.83344   -0.70478    0.03613    0.01000    0.02000   -0.01000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995   -0.01000    0.01000    0.00000
H    -0.97898   -1.27251    0.95623    0.00000   -0.16000   -0.11000
H    -0.97313   -1.38991   -0.79928   -0.05000   -0.15000    0.14000
O     1.55057   -0.96680   -0.02660   -0.01000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.20000   -0.22000    0.09000
H     0.17399    1.83404   -0.66753    0.48000    0.21000   -0.29000
H     1.87769    1.53575   -0.30598   -0.24000    0.19000   -0.60000
11
Model[22]: IRIntensity=5.8440 KM/Mole;ReducedMass=1.0810 AMU;ForceConstant=1.7176 mDyne/A;Frequency=1642.2224 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.00000    0.00000    0.02000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.01000
C    -0.83344   -0.70478    0.03613   -0.01000   -0.08000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000   -0.01000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000    0.00000
H    -0.97898   -1.27251    0.95623    0.07000    0.55000    0.38000
H    -0.97313   -1.38991   -0.79928    0.05000    0.50000   -0.45000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.03000   -0.08000    0.04000
H     0.17399    1.83404   -0.66753    0.15000    0.05000   -0.11000
H     1.87769    1.53575   -0.30598   -0.07000    0.07000   -0.17000
11
Model[23]: IRIntensity=169.8189 KM/Mole;ReducedMass=8.0502 AMU;ForceConstant=15.5257 mDyne/A;Frequency=1809.2427 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145   -0.02000    0.05000    0.00000
C     0.60784   -0.18023    0.00440    0.49000   -0.41000   -0.02000
C    -0.83344   -0.70478    0.03613   -0.09000    0.03000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995   -0.01000    0.00000    0.00000
H    -0.97898   -1.27251    0.95623    0.24000    0.01000    0.06000
H    -0.97313   -1.38991   -0.79928    0.28000    0.01000   -0.06000
O     1.55057   -0.96680   -0.02660   -0.30000    0.25000    0.01000
H     0.71508    1.72456    1.01461   -0.18000    0.09000   -0.04000
H     0.17399    1.83404   -0.66753   -0.07000    0.20000    0.16000
H     1.87769    1.53575   -0.30598    0.07000   -0.38000   -0.06000
11
Model[24]: IRIntensity=33.9945 KM/Mole;ReducedMass=1.0595 AMU;ForceConstant=6.2808 mDyne/A;Frequency=3172.0153 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.00000    0.01000    0.00000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.02000    0.06000   -0.02000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000    0.01000    0.00000
H    -0.97898   -1.27251    0.95623   -0.11000   -0.42000    0.71000
H    -0.97313   -1.38991   -0.79928   -0.06000   -0.32000   -0.42000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461    0.01000   -0.03000   -0.08000
H     0.17399    1.83404   -0.66753    0.05000   -0.04000    0.05000
H     1.87769    1.53575   -0.30598   -0.07000   -0.01000    0.02000
11
Model[25]: IRIntensity=2.2133 KM/Mole;ReducedMass=1.0362 AMU;ForceConstant=6.1648 mDyne/A;Frequency=3177.7694 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.00000   -0.05000    0.00000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.01000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000    0.00000
H    -0.97898   -1.27251    0.95623   -0.02000   -0.06000    0.10000
H    -0.97313   -1.38991   -0.79928   -0.01000   -0.04000   -0.06000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.08000    0.22000    0.56000
H     0.17399    1.83404   -0.66753   -0.38000    0.27000   -0.37000
H     1.87769    1.53575   -0.30598    0.47000    0.08000   -0.15000
11
Model[26]: IRIntensity=35.5291 KM/Mole;ReducedMass=1.1053 AMU;ForceConstant=6.7195 mDyne/A;Frequency=3212.2458 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.00000    0.00000    0.00000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000   -0.02000   -0.09000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000    0.00000
H    -0.97898   -1.27251    0.95623   -0.08000   -0.28000    0.44000
H    -0.97313   -1.38991   -0.79928    0.11000    0.53000    0.65000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461    0.00000   -0.01000   -0.02000
H     0.17399    1.83404   -0.66753   -0.01000    0.01000   -0.01000
H     1.87769    1.53575   -0.30598    0.01000    0.00000    0.00000
11
Model[27]: IRIntensity=11.5745 KM/Mole;ReducedMass=1.1019 AMU;ForceConstant=6.8422 mDyne/A;Frequency=3246.3551 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.04000   -0.01000    0.08000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.00000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000    0.00000
H    -0.97898   -1.27251    0.95623    0.00000    0.01000   -0.02000
H    -0.97313   -1.38991   -0.79928    0.00000   -0.01000   -0.01000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461    0.10000   -0.25000   -0.61000
H     0.17399    1.83404   -0.66753   -0.47000    0.35000   -0.45000
H     1.87769    1.53575   -0.30598   -0.07000   -0.01000    0.04000
11
Model[28]: IRIntensity=14.2616 KM/Mole;ReducedMass=1.1046 AMU;ForceConstant=6.9017 mDyne/A;Frequency=3256.4899 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.09000   -0.01000   -0.04000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.00000    0.00000
O    -1.79437    0.33836   -0.03340    0.00000    0.00000    0.00000
H    -2.65868   -0.04699   -0.02995    0.00000    0.00000    0.00000
H    -0.97898   -1.27251    0.95623    0.00000    0.00000    0.00000
H    -0.97313   -1.38991   -0.79928    0.00000    0.01000    0.01000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461   -0.04000    0.15000    0.38000
H     0.17399    1.83404   -0.66753   -0.17000    0.13000   -0.19000
H     1.87769    1.53575   -0.30598   -0.81000   -0.16000    0.25000
11
Model[29]: IRIntensity=67.8215 KM/Mole;ReducedMass=1.0672 AMU;ForceConstant=10.7074 mDyne/A;Frequency=4126.6558 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C     0.85802    1.32543    0.01145    0.00000    0.00000    0.00000
C     0.60784   -0.18023    0.00440    0.00000    0.00000    0.00000
C    -0.83344   -0.70478    0.03613    0.00000    0.00000    0.00000
O    -1.79437    0.33836   -0.03340   -0.06000   -0.02000    0.00000
H    -2.65868   -0.04699   -0.02995    0.92000    0.40000    0.00000
H    -0.97898   -1.27251    0.95623    0.00000    0.00000    0.00000
H    -0.97313   -1.38991   -0.79928    0.00000    0.00000    0.00000
O     1.55057   -0.96680   -0.02660    0.00000    0.00000    0.00000
H     0.71508    1.72456    1.01461    0.00000    0.00000    0.00000
H     0.17399    1.83404   -0.66753    0.00000    0.00000    0.00000
H     1.87769    1.53575   -0.30598    0.00000    0.00000    0.00000
  </ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="O-H stretch (~4125 cm-1)" peakShape="broad" model="2.29" xMax="4150" xMin="4100"    />
<PeakData id="2" title="asymm stretch of methyl C-H group (~3246 cm-1)" peakShape="broad" model="2.27" xMax="3270" xMin="3230"    />
<PeakData id="3" title="asymm stretch of methylene C-H group (~3211 cm-1)" peakShape="broad" model="2.26" xMax="3228" xMin="3191"    />
<PeakData id="4" title="symm stretch of methyl C-H group (~3176 cm-1)" peakShape="broad" model="2.25" xMax="3186" xMin="3160"    />
<PeakData id="5" title="Carbonyl stretching band (~1808 cm-1)" peakShape="broad" model="2.23" xMax="1828" xMin="1788"      />
<PeakData id="6" title="asymm stretch of methyl group (~1606 cm-1)" peakShape="broad" model="2.20" xMax="1626" xMin="1586"    />
<PeakData id="7" title="symm stretch of methyl group (~1558 cm-1)" peakShape="broad" model="2.18" xMax="1578" xMin="1538"     />
<PeakData id="8" title="asymm stretch of methyl group (~1373 cm-1)" peakShape="broad" model="2.16" xMax="1393" xMin="1353"    />
<PeakData id="9" title=" (~1299 cm-1)" peakShape="broad" model="2.15" xMax="1319" xMin="1279"    />
<PeakData id="10" title="C-C of aromatic group (~1156 cm-1)" peakShape="broad" model="2.13" xMax="1176" xMin="1136"    />
<PeakData id="11" title="symm stretch of CH3 group (~1093 cm-1)" peakShape="broad" model="2.12" xMax="1113" xMin="1073"    />
<PeakData id="12" title="C-H twist of methyl group (~979 cm-1)" peakShape="broad" model="2.11" xMax="999" xMin="959"    />
<PeakData id="13" title="scissors of aromatic C-H groups (~788 cm-1)" peakShape="broad" model="2.10" xMax="808" xMin="768"    />
<PeakData id="14" title="scissors of CH group (~568 cm-1)" peakShape="broad" model="2.8" xMax="588" xMin="550"    />
<PeakData id="15" title="scissors of CH group (~529 cm-1)" peakShape="broad" model="2.7" xMax="548" xMin="509"    />
<PeakData id="16" title="symm stretch of CH3 group (~295 cm-1)" peakShape="broad" model="2.6" xMax="315" xMin="275"    />
<PeakData id="17" title="symm stretch of CH group (~214 cm-1)" peakShape="broad" model="2.5" xMax="234" xMin="194"    />
<PeakData id="18" title="asymm bend of CH3 group (~143 cm-1)" peakShape="broad" model="2.3" xMax="163" xMin="123"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= RAMAN INTENSITY
##XFACTOR= 1
##YFACTOR= 2.330600E-06
##FIRSTX= 4.326656E+03
##FIRSTY= 9.200000E-03
##LASTX= -5.823200E+01
##NPOINTS= 2001
##MINY= 0
##MAXY= 2.330600
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-58.232H6  $$checkpoint
##END= $$ end of RAMAN
##END= $$ end of file