##TITLE= t-butyl alcohol and chloride IR
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=2
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= t-butyl alcohol
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=1
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##LONGDATE= 2012/03/22 15:38:25.0156 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= scan
##$MODELS=
<Models>
<ModelData id="tbuoh" type="MOL">
t-butyl alcohol
__Jmol-14_03191513253D 1   1.00000     0.00000     0
Jmol version 14.3.13_2015.03.13  2015-03-14 09:36 EXTRACT: ({0:14})
 15 14  0  0  0  0              1 V2000
  -0.01019   0.00000   0.03373 C   0  0  0  0  0  0
  -0.22862   1.45193  -0.43081 C   0  0  0  0  0  0
   0.31908   1.62321  -1.35752 H   0  0  0  0  0  0
  -1.29169   1.62321  -0.60010 H   0  0  0  0  0  0
   0.13213   2.13703   0.33638 H   0  0  0  0  0  0
   0.90926  -0.72596  -0.96587 C   0  0  0  0  0  0
   1.18850  -0.04086  -1.76634 H   0  0  0  0  0  0
   1.80693  -1.06852  -0.45117 H   0  0  0  0  0  0
   0.38311  -1.58235  -1.38763 H   0  0  0  0  0  0
  -1.36651  -0.72596   0.10426 C   0  0  0  0  0  0
  -2.16111  -0.04086  -0.19126 H   0  0  0  0  0  0
  -1.35573  -1.58235  -0.56997 H   0  0  0  0  0  0
  -1.54267  -1.06852   1.12393 H   0  0  0  0  0  0
   0.62811   0.00000   1.39115 O   0  0  0  0  0  0
   1.67290   0.00000   1.28662 H   0  0  0  0  0  0
  1 14  1  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2  1  1  0  0  0
  2  5  1  0  0  0
  4  2  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  9  6  1  0  0  0
 10 12  1  0  0  0
 10  1  1  0  0  0
 11 10  1  0  0  0
 13 10  1  0  0  0
 14 15  1  0  0  0
M  END
</ModelData>
<ModelData id="1OH" type="XYZVIB" baseModel="tbuoh" vibrationScale=".4">
15
Model[1]: PATH=Calculation 1;Input;Convg=0.6024D-08;-V/T=0.9983;Energy=NaN;E(RPM3)=-0.898460103190E-01 A.U.;Range=M.O.s;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.54000
H       1.02766      0.00000      1.90333
H      -0.51383      0.88998      1.90333
H      -0.51383     -0.88998      1.90333
C       1.45193      0.00000     -0.51333
H       2.13703      0.00000      0.33444
H       1.62320     -0.88998     -1.11889
H       1.62320      0.88998     -1.11889
C      -0.72596      1.25741     -0.51333
H      -1.06852      1.85073      0.33444
H      -0.04086      1.85073     -1.11889
H      -1.58235      0.96074     -1.11889
O      -0.70711     -1.22475     -0.50000
H      -0.01478     -2.00549     -0.61667
15
Model[2]: PATH=Calculation 1;Standard;Convg=0.6024D-08;-V/T=0.9983;Energy=-0.08984601;E(RPM3)=-0.898460103190E-01 A.U.;Range=M.O.s;PATH=Calculation 1;Standard
C      -0.01019      0.00000      0.03373
C      -0.22862      1.45193     -0.43081
H       0.31908      1.62320     -1.35752
H      -1.29169      1.62320     -0.60009
H       0.13213      2.13703      0.33638
C       0.90926     -0.72596     -0.96587
H       1.18850     -0.04086     -1.76634
H       1.80693     -1.06852     -0.45116
H       0.38311     -1.58235     -1.38763
C      -1.36651     -0.72596      0.10426
H      -2.16111     -0.04086     -0.19126
H      -1.35573     -1.58235     -0.56997
H      -1.54267     -1.06852      1.12393
O       0.62811      0.00000      1.39115
H       1.67290      0.00000      1.28662
15
Model[3]: IRIntensity=0.0568 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0370 AMU;ForceConstant=0.0417 mDyne/A;FreqValue=-261.2685;Frequency=-261.2685 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081      0.02000      0.01000      0.02000
H       0.31908      1.62320     -1.35752     -0.13000     -0.05000     -0.08000
H      -1.29169      1.62320     -0.60009      0.00000      0.08000      0.19000
H       0.13213      2.13703      0.33638      0.19000      0.00000     -0.06000
C       0.90926     -0.72596     -0.96587      0.01000      0.01000      0.01000
H       1.18850     -0.04086     -1.76634     -0.41000     -0.14000     -0.26000
H       1.80693     -1.06852     -0.45116      0.24000      0.49001     -0.08000
H       0.38311     -1.58235     -1.38763      0.21000     -0.30001      0.38000
C      -1.36651     -0.72596      0.10426     -0.01000      0.01000     -0.02000
H      -2.16111     -0.04086     -0.19126      0.01000     -0.01000     -0.14000
H      -1.35573     -1.58235     -0.56997      0.03000     -0.06000      0.07000
H      -1.54267     -1.06852      1.12393     -0.08000      0.11000      0.00000
O       0.62811      0.00000      1.39115     -0.01000     -0.03000      0.00000
H       1.67290      0.00000      1.28662     -0.01000     -0.04000     -0.01000
15
Model[4]: IRIntensity=0.1904 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0362 AMU;ForceConstant=0.0362 mDyne/A;FreqValue=-243.3443;Frequency=-243.3443 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081      0.00000     -0.01000     -0.02000
H       0.31908      1.62320     -1.35752     -0.32000     -0.14000     -0.23001
H      -1.29169      1.62320     -0.60009     -0.04000      0.12000      0.36001
H       0.13213      2.13703      0.33638      0.37000      0.01000     -0.20001
C       0.90926     -0.72596     -0.96587      0.02000      0.00000      0.02000
H       1.18850     -0.04086     -1.76634      0.06000      0.00000      0.04000
H       1.80693     -1.06852     -0.45116     -0.01000     -0.04000      0.05000
H       0.38311     -1.58235     -1.38763      0.01000      0.02000     -0.02000
C      -1.36651     -0.72596      0.10426      0.00000     -0.01000     -0.02000
H      -2.16111     -0.04086     -0.19126     -0.05000      0.10000      0.37000
H      -1.35573     -1.58235     -0.56997     -0.12000      0.23001     -0.32000
H      -1.54267     -1.06852      1.12393      0.18001     -0.36001     -0.11000
O       0.62811      0.00000      1.39115     -0.02000      0.02000      0.01000
H       1.67290      0.00000      1.28662     -0.02000      0.02000      0.02000
15
Model[5]: IRIntensity=0.0293 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0167 AMU;ForceConstant=0.0267 mDyne/A;FreqValue=-211.1078;Frequency=-211.1078 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081      0.01000      0.00000     -0.01000
H       0.31908      1.62320     -1.35752      0.30001      0.10000      0.18001
H      -1.29169      1.62320     -0.60009      0.05000     -0.10000     -0.35000
H       0.13213      2.13703      0.33638     -0.32000      0.00000      0.14000
C       0.90926     -0.72596     -0.96587     -0.01000     -0.02000      0.01000
H       1.18850     -0.04086     -1.76634     -0.17000     -0.09000     -0.11000
H       1.80693     -1.06852     -0.45116      0.09000      0.18001     -0.03000
H       0.38311     -1.58235     -1.38763      0.07000     -0.14000      0.17000
C      -1.36651     -0.72596      0.10426     -0.01000      0.01000      0.01000
H      -2.16111     -0.04086     -0.19126     -0.05000      0.12000      0.38000
H      -1.35573     -1.58235     -0.56997     -0.14000      0.24000     -0.28000
H      -1.54267     -1.06852      1.12393      0.17000     -0.33001     -0.07000
O       0.62811      0.00000      1.39115      0.00000      0.01000      0.00000
H       1.67290      0.00000      1.28662      0.00000      0.00000     -0.01000
15
Model[6]: IRIntensity=0.8359 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.6572 AMU;ForceConstant=0.1911 mDyne/A;FreqValue=349.3954;Frequency=349.3954 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.02000      0.02000      0.01000
C      -0.22862      1.45193     -0.43081      0.04000      0.06000      0.15001
H       0.31908      1.62320     -1.35752      0.03000      0.16000      0.17000
H      -1.29169      1.62320     -0.60009      0.04000      0.11000      0.20001
H       0.13213      2.13703      0.33638      0.07000     -0.02000      0.22000
C       0.90926     -0.72596     -0.96587     -0.14000     -0.15001     -0.02000
H       1.18850     -0.04086     -1.76634     -0.18001     -0.28000     -0.14000
H       1.80693     -1.06852     -0.45116     -0.13000     -0.25000     -0.12000
H       0.38311     -1.58235     -1.38763     -0.33001     -0.13000      0.14000
C      -1.36651     -0.72596      0.10426      0.06000     -0.11000     -0.15001
H      -2.16111     -0.04086     -0.19126      0.02000     -0.19000     -0.23001
H      -1.35573     -1.58235     -0.56997      0.26000     -0.07000     -0.21000
H      -1.54267     -1.06852      1.12393      0.00000     -0.21000     -0.20001
O       0.62811      0.00000      1.39115      0.02000      0.17000      0.01000
H       1.67290      0.00000      1.28662      0.02000      0.18001      0.02000
15
Model[7]: IRIntensity=0.5520 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.5694 AMU;ForceConstant=0.1911 mDyne/A;FreqValue=355.3252;Frequency=355.3252 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373     -0.02000      0.00000      0.03000
C      -0.22862      1.45193     -0.43081      0.18001      0.00000     -0.07000
H       0.31908      1.62320     -1.35752      0.30001     -0.17000     -0.05000
H      -1.29169      1.62320     -0.60009      0.24000      0.16000     -0.18001
H       0.13213      2.13703      0.33638      0.27001      0.01000     -0.12000
C       0.90926     -0.72596     -0.96587     -0.09000      0.10000     -0.13000
H       1.18850     -0.04086     -1.76634     -0.24000      0.21000     -0.10000
H       1.80693     -1.06852     -0.45116      0.00000      0.09000     -0.31000
H       0.38311     -1.58235     -1.38763     -0.12000      0.14000     -0.16000
C      -1.36651     -0.72596      0.10426      0.07000     -0.13000      0.10000
H      -2.16111     -0.04086     -0.19126     -0.04000     -0.25000      0.14000
H      -1.35573     -1.58235     -0.56997      0.15001     -0.15001      0.13000
H      -1.54267     -1.06852      1.12393      0.17000     -0.15001      0.12000
O       0.62811      0.00000      1.39115     -0.14000      0.01000      0.08000
H       1.67290      0.00000      1.28662     -0.14000      0.06000      0.16000
15
Model[8]: IRIntensity=0.3197 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.2858 AMU;ForceConstant=0.2488 mDyne/A;FreqValue=429.8439;Frequency=429.8439 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.09000     -0.02000      0.14000
C      -0.22862      1.45193     -0.43081     -0.06000     -0.10000     -0.08000
H       0.31908      1.62320     -1.35752     -0.12000     -0.24000     -0.15001
H      -1.29169      1.62320     -0.60009     -0.10000     -0.30001     -0.13000
H       0.13213      2.13703      0.33638     -0.16000      0.10000     -0.23001
C       0.90926     -0.72596     -0.96587     -0.07000      0.04000     -0.06000
H       1.18850     -0.04086     -1.76634     -0.28000      0.13000     -0.07000
H       1.80693     -1.06852     -0.45116      0.05000     -0.05000     -0.35000
H       0.38311     -1.58235     -1.38763     -0.21000      0.12000     -0.05000
C      -1.36651     -0.72596      0.10426      0.01000      0.08000     -0.10000
H      -2.16111     -0.04086     -0.19126      0.15001      0.20001     -0.21000
H      -1.35573     -1.58235     -0.56997      0.05000      0.16000     -0.21000
H      -1.54267     -1.06852      1.12393     -0.23001      0.00000     -0.18001
O       0.62811      0.00000      1.39115      0.07000     -0.01000      0.16000
H       1.67290      0.00000      1.28662      0.07000      0.03000      0.19000
15
Model[9]: IRIntensity=2.0234 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.0029 AMU;ForceConstant=0.4325 mDyne/A;FreqValue=494.3940;Frequency=494.3940 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.06000      0.18001     -0.02000
C      -0.22862      1.45193     -0.43081     -0.09000      0.16000     -0.10000
H       0.31908      1.62320     -1.35752     -0.17000      0.16000     -0.14000
H      -1.29169      1.62320     -0.60009     -0.13000     -0.01000     -0.09000
H       0.13213      2.13703      0.33638     -0.17000      0.26000     -0.16000
C       0.90926     -0.72596     -0.96587     -0.06000     -0.06000      0.06000
H       1.18850     -0.04086     -1.76634      0.03000     -0.32000     -0.11000
H       1.80693     -1.06852     -0.45116     -0.13000     -0.19000      0.09000
H       0.38311     -1.58235     -1.38763     -0.28000     -0.06000      0.28000
C      -1.36651     -0.72596      0.10426      0.18001      0.02000      0.02000
H      -2.16111     -0.04086     -0.19126      0.03000     -0.17000      0.04000
H      -1.35573     -1.58235     -0.56997      0.36001     -0.01000      0.04000
H      -1.54267     -1.06852      1.12393      0.29000     -0.04000      0.03000
O       0.62811      0.00000      1.39115     -0.05000     -0.19000      0.03000
H       1.67290      0.00000      1.28662     -0.05000     -0.14000      0.09000
15
Model[10]: IRIntensity=2.2014 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.7343 AMU;ForceConstant=0.3996 mDyne/A;FreqValue=498.0535;Frequency=498.0535 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373     -0.14000      0.06000      0.09000
C      -0.22862      1.45193     -0.43081      0.05000      0.04000     -0.08000
H       0.31908      1.62320     -1.35752      0.20001     -0.23001     -0.06000
H      -1.29169      1.62320     -0.60009      0.12000      0.22000     -0.25000
H       0.13213      2.13703      0.33638      0.14000      0.10000     -0.18001
C       0.90926     -0.72596     -0.96587     -0.09000      0.10000      0.16000
H       1.18850     -0.04086     -1.76634      0.00000      0.13000      0.20001
H       1.80693     -1.06852     -0.45116     -0.13000      0.16000      0.29000
H       0.38311     -1.58235     -1.38763      0.00000      0.08000      0.09000
C      -1.36651     -0.72596      0.10426     -0.08000     -0.11000     -0.07000
H      -2.16111     -0.04086     -0.19126     -0.16000     -0.26000     -0.16000
H      -1.35573     -1.58235     -0.56997      0.19000     -0.07000     -0.14000
H      -1.54267     -1.06852      1.12393     -0.14000     -0.24000     -0.13000
O       0.62811      0.00000      1.39115      0.17000     -0.05000     -0.04000
H       1.67290      0.00000      1.28662      0.16000     -0.11000     -0.24000
15
Model[11]: IRIntensity=5.9010 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.2390 AMU;ForceConstant=1.1141 mDyne/A;FreqValue=764.0600;Frequency=764.0600 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.08000      0.00000      0.18001
C      -0.22862      1.45193     -0.43081      0.04000     -0.06000      0.08000
H       0.31908      1.62320     -1.35752      0.01000     -0.30001      0.01000
H      -1.29169      1.62320     -0.60009      0.01000     -0.29000      0.01000
H       0.13213      2.13703      0.33638     -0.06000      0.20001     -0.12000
C       0.90926     -0.72596     -0.96587     -0.01000      0.03000      0.11000
H       1.18850     -0.04086     -1.76634     -0.21000      0.15001      0.13000
H       1.80693     -1.06852     -0.45116      0.09000     -0.08000     -0.16000
H       0.38311     -1.58235     -1.38763     -0.21000      0.14000      0.11000
C      -1.36651     -0.72596      0.10426      0.08000      0.03000      0.05000
H      -2.16111     -0.04086     -0.19126      0.25000      0.16000     -0.13000
H      -1.35573     -1.58235     -0.56997      0.25000      0.16000     -0.12000
H      -1.54267     -1.06852      1.12393     -0.27001     -0.12000     -0.07000
O       0.62811      0.00000      1.39115     -0.13000      0.00000     -0.28000
H       1.67290      0.00000      1.28662     -0.11000      0.06000     -0.27001
15
Model[12]: IRIntensity=1.7781 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.3755 AMU;ForceConstant=1.0671 mDyne/A;FreqValue=873.1772;Frequency=873.1772 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.04000      0.00000      0.07000
C      -0.22862      1.45193     -0.43081      0.00000      0.19000     -0.02000
H       0.31908      1.62320     -1.35752     -0.03000      0.07000     -0.05000
H      -1.29169      1.62320     -0.60009     -0.01000      0.09000     -0.07000
H       0.13213      2.13703      0.33638     -0.06000      0.36001     -0.15001
C       0.90926     -0.72596     -0.96587      0.17000     -0.09000     -0.04000
H       1.18850     -0.04086     -1.76634     -0.05000     -0.03000     -0.08000
H       1.80693     -1.06852     -0.45116      0.31000     -0.30001     -0.47000
H       0.38311     -1.58235     -1.38763     -0.06000      0.02000      0.00000
C      -1.36651     -0.72596      0.10426     -0.18001     -0.09000      0.06000
H      -2.16111     -0.04086     -0.19126     -0.11000     -0.06000     -0.04000
H      -1.35573     -1.58235     -0.56997     -0.06000     -0.02000     -0.03000
H      -1.54267     -1.06852      1.12393     -0.41000     -0.21000     -0.02000
O       0.62811      0.00000      1.39115      0.01000     -0.02000      0.00000
H       1.67290      0.00000      1.28662      0.01000      0.22000      0.05000
15
Model[13]: IRIntensity=1.2410 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.5361 AMU;ForceConstant=0.7725 mDyne/A;FreqValue=923.8658;Frequency=923.8658 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.03000      0.06000     -0.02000
C      -0.22862      1.45193     -0.43081      0.06000     -0.11000     -0.01000
H       0.31908      1.62320     -1.35752     -0.08000      0.19000     -0.02000
H      -1.29169      1.62320     -0.60009      0.01000     -0.27001      0.13000
H       0.13213      2.13703      0.33638     -0.02000     -0.17000      0.09000
C       0.90926     -0.72596     -0.96587      0.05000      0.11000     -0.01000
H       1.18850     -0.04086     -1.76634      0.23001     -0.35000     -0.32000
H       1.80693     -1.06852     -0.45116     -0.06000     -0.13000      0.01000
H       0.38311     -1.58235     -1.38763     -0.39000      0.15001      0.40000
C      -1.36651     -0.72596      0.10426     -0.10000      0.01000      0.02000
H      -2.16111     -0.04086     -0.19126     -0.25000     -0.19000      0.00000
H      -1.35573     -1.58235     -0.56997      0.20001      0.03000     -0.01000
H      -1.54267     -1.06852      1.12393     -0.04000     -0.08000      0.00000
O       0.62811      0.00000      1.39115      0.00000      0.00000     -0.01000
H       1.67290      0.00000      1.28662      0.00000      0.07000      0.03000
15
Model[14]: IRIntensity=1.2317 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.4678 AMU;ForceConstant=0.7433 mDyne/A;FreqValue=927.1129;Frequency=927.1129 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.05000     -0.03000     -0.02000
C      -0.22862      1.45193     -0.43081      0.09000      0.06000     -0.05000
H       0.31908      1.62320     -1.35752     -0.18001      0.44000     -0.12000
H      -1.29169      1.62320     -0.60009     -0.04000     -0.43000      0.18001
H       0.13213      2.13703      0.33638     -0.13000      0.12000      0.00000
C       0.90926     -0.72596     -0.96587     -0.07000      0.05000      0.04000
H       1.18850     -0.04086     -1.76634      0.02000     -0.01000      0.02000
H       1.80693     -1.06852     -0.45116     -0.11000      0.10000      0.16000
H       0.38311     -1.58235     -1.38763      0.01000      0.01000      0.02000
C      -1.36651     -0.72596      0.10426     -0.01000     -0.12000      0.00000
H      -2.16111     -0.04086     -0.19126      0.32000      0.29000      0.00000
H      -1.35573     -1.58235     -0.56997     -0.42000     -0.12000      0.01000
H      -1.54267     -1.06852      1.12393     -0.17000      0.02000      0.02000
O       0.62811      0.00000      1.39115      0.00000      0.01000      0.00000
H       1.67290      0.00000      1.28662      0.00000     -0.13000      0.02000
15
Model[15]: IRIntensity=14.9972 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.3270 AMU;ForceConstant=0.7116 mDyne/A;FreqValue=954.0393;Frequency=954.0393 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.01000     -0.03000     -0.04000
C      -0.22862      1.45193     -0.43081     -0.01000     -0.01000     -0.05000
H       0.31908      1.62320     -1.35752      0.02000      0.19000      0.01000
H      -1.29169      1.62320     -0.60009      0.01000      0.15001      0.04000
H       0.13213      2.13703      0.33638      0.06000     -0.25000      0.15001
C       0.90926     -0.72596     -0.96587      0.00000      0.02000      0.14000
H       1.18850     -0.04086     -1.76634     -0.32000      0.19000      0.15001
H       1.80693     -1.06852     -0.45116      0.19000     -0.20001     -0.38000
H       0.38311     -1.58235     -1.38763     -0.22000      0.16000      0.11000
C      -1.36651     -0.72596      0.10426      0.00000      0.00000     -0.06000
H      -2.16111     -0.04086     -0.19126     -0.04000      0.01000      0.10000
H      -1.35573     -1.58235     -0.56997     -0.24000     -0.12000      0.09000
H      -1.54267     -1.06852      1.12393      0.27001      0.18001      0.06000
O       0.62811      0.00000      1.39115      0.01000     -0.03000     -0.02000
H       1.67290      0.00000      1.28662      0.01000      0.40000      0.05000
15
Model[16]: IRIntensity=1.0620 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2343 AMU;ForceConstant=0.7028 mDyne/A;FreqValue=983.0891;Frequency=983.0891 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.02000      0.03000     -0.01000
C      -0.22862      1.45193     -0.43081      0.04000      0.00000      0.09000
H       0.31908      1.62320     -1.35752     -0.02000     -0.36001     -0.03000
H      -1.29169      1.62320     -0.60009      0.00000     -0.33001     -0.05000
H       0.13213      2.13703      0.33638     -0.12000      0.44000     -0.25000
C       0.90926     -0.72596     -0.96587      0.00000      0.00000      0.00000
H       1.18850     -0.04086     -1.76634     -0.01000      0.00000     -0.01000
H       1.80693     -1.06852     -0.45116      0.00000     -0.02000     -0.01000
H       0.38311     -1.58235     -1.38763     -0.01000      0.00000      0.01000
C      -1.36651     -0.72596      0.10426     -0.04000     -0.01000     -0.09000
H      -2.16111     -0.04086     -0.19126     -0.24000     -0.14000      0.16000
H      -1.35573     -1.58235     -0.56997     -0.26000     -0.18001      0.15001
H      -1.54267     -1.06852      1.12393      0.43000      0.21000      0.08000
O       0.62811      0.00000      1.39115      0.00000      0.01000      0.00000
H       1.67290      0.00000      1.28662      0.00000     -0.05000     -0.01000
15
Model[17]: IRIntensity=0.4752 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1764 AMU;ForceConstant=0.7002 mDyne/A;FreqValue=1005.1096;Frequency=1005.1096 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081     -0.06000      0.00000      0.03000
H       0.31908      1.62320     -1.35752      0.16000     -0.35000      0.09000
H      -1.29169      1.62320     -0.60009      0.04000      0.34000     -0.18001
H       0.13213      2.13703      0.33638      0.12000      0.01000     -0.06000
C       0.90926     -0.72596     -0.96587      0.02000      0.06000     -0.02000
H       1.18850     -0.04086     -1.76634      0.18001     -0.27001     -0.24000
H       1.80693     -1.06852     -0.45116     -0.09000     -0.09000      0.07000
H       0.38311     -1.58235     -1.38763     -0.22000      0.06000      0.27001
C      -1.36651     -0.72596      0.10426      0.04000     -0.06000     -0.01000
H      -2.16111     -0.04086     -0.19126      0.32000      0.29000      0.02000
H      -1.35573     -1.58235     -0.56997     -0.38000     -0.07000      0.01000
H      -1.54267     -1.06852      1.12393     -0.09000      0.10000      0.02000
O       0.62811      0.00000      1.39115      0.00000     -0.01000      0.00000
H       1.67290      0.00000      1.28662      0.00000      0.09000      0.00000
15
Model[18]: IRIntensity=63.2834 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1189 AMU;ForceConstant=0.6817 mDyne/A;FreqValue=1016.8754;Frequency=1016.8754 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373     -0.02000      0.01000     -0.01000
C      -0.22862      1.45193     -0.43081      0.04000     -0.01000      0.02000
H       0.31908      1.62320     -1.35752     -0.01000     -0.04000     -0.02000
H      -1.29169      1.62320     -0.60009      0.01000     -0.14000      0.02000
H       0.13213      2.13703      0.33638     -0.02000      0.09000     -0.05000
C       0.90926     -0.72596     -0.96587     -0.04000     -0.01000     -0.03000
H       1.18850     -0.04086     -1.76634      0.12000     -0.05000     -0.01000
H       1.80693     -1.06852     -0.45116     -0.11000      0.10000      0.18001
H       0.38311     -1.58235     -1.38763      0.18001     -0.12000     -0.08000
C      -1.36651     -0.72596      0.10426      0.00000      0.02000      0.01000
H      -2.16111     -0.04086     -0.19126      0.04000      0.04000     -0.03000
H      -1.35573     -1.58235     -0.56997      0.03000      0.04000     -0.02000
H      -1.54267     -1.06852      1.12393     -0.06000     -0.02000     -0.02000
O       0.62811      0.00000      1.39115      0.01000     -0.06000      0.00000
H       1.67290      0.00000      1.28662      0.00000      0.91001      0.00000
15
Model[19]: IRIntensity=29.6864 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.3151 AMU;ForceConstant=1.9516 mDyne/A;FreqValue=1196.1436;Frequency=1196.1436 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.14000     -0.01000      0.27001
C      -0.22862      1.45193     -0.43081     -0.04000     -0.01000     -0.08000
H       0.31908      1.62320     -1.35752     -0.01000      0.36001      0.02000
H      -1.29169      1.62320     -0.60009      0.02000      0.37000      0.00000
H       0.13213      2.13703      0.33638      0.04000     -0.20001      0.09000
C       0.90926     -0.72596     -0.96587     -0.03000      0.00000     -0.07000
H       1.18850     -0.04086     -1.76634      0.23001     -0.17000     -0.11000
H       1.80693     -1.06852     -0.45116     -0.11000      0.11000      0.18001
H       0.38311     -1.58235     -1.38763      0.20001     -0.11000     -0.11000
C      -1.36651     -0.72596      0.10426     -0.03000      0.01000     -0.08000
H      -2.16111     -0.04086     -0.19126     -0.28000     -0.20001      0.15001
H      -1.35573     -1.58235     -0.56997     -0.27001     -0.17000      0.15001
H      -1.54267     -1.06852      1.12393      0.23001      0.12000      0.02000
O       0.62811      0.00000      1.39115     -0.03000      0.00000     -0.05000
H       1.67290      0.00000      1.28662     -0.02000      0.07000     -0.11000
15
Model[20]: IRIntensity=7.9174 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.4829 AMU;ForceConstant=2.2686 mDyne/A;FreqValue=1245.3016;Frequency=1245.3016 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.30001      0.04000     -0.14000
C      -0.22862      1.45193     -0.43081     -0.06000     -0.01000      0.03000
H       0.31908      1.62320     -1.35752      0.12000     -0.29000      0.07000
H      -1.29169      1.62320     -0.60009      0.01000      0.22000     -0.10000
H       0.13213      2.13703      0.33638      0.09000     -0.05000     -0.01000
C       0.90926     -0.72596     -0.96587     -0.08000      0.00000      0.03000
H       1.18850     -0.04086     -1.76634     -0.14000      0.25000      0.22000
H       1.80693     -1.06852     -0.45116     -0.14000      0.20001      0.27001
H       0.38311     -1.58235     -1.38763     -0.01000     -0.02000      0.03000
C      -1.36651     -0.72596      0.10426     -0.08000     -0.02000      0.04000
H      -2.16111     -0.04086     -0.19126     -0.24000     -0.23001     -0.02000
H      -1.35573     -1.58235     -0.56997     -0.11000     -0.01000      0.01000
H      -1.54267     -1.06852      1.12393     -0.35000     -0.20001     -0.07000
O       0.62811      0.00000      1.39115     -0.01000      0.00000     -0.02000
H       1.67290      0.00000      1.28662      0.04000      0.03000      0.38000
15
Model[21]: IRIntensity=8.8117 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.5935 AMU;ForceConstant=2.3976 mDyne/A;FreqValue=1252.6372;Frequency=1252.6372 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373     -0.03000      0.35000      0.03000
C      -0.22862      1.45193     -0.43081      0.00000     -0.10000     -0.01000
H       0.31908      1.62320     -1.35752      0.10000     -0.18001      0.04000
H      -1.29169      1.62320     -0.60009     -0.04000     -0.23001      0.14000
H       0.13213      2.13703      0.33638      0.10000     -0.41000      0.23001
C       0.90926     -0.72596     -0.96587      0.01000     -0.07000     -0.01000
H       1.18850     -0.04086     -1.76634     -0.01000      0.01000      0.03000
H       1.80693     -1.06852     -0.45116      0.16000     -0.08000     -0.26000
H       0.38311     -1.58235     -1.38763      0.31000     -0.10000     -0.28000
C      -1.36651     -0.72596      0.10426      0.00000     -0.07000      0.00000
H      -2.16111     -0.04086     -0.19126      0.12000      0.09000      0.01000
H      -1.35573     -1.58235     -0.56997     -0.37000     -0.09000      0.03000
H      -1.54267     -1.06852      1.12393     -0.20001     -0.02000     -0.02000
O       0.62811      0.00000      1.39115      0.00000     -0.01000      0.00000
H       1.67290      0.00000      1.28662      0.00000     -0.08000     -0.02000
15
Model[22]: IRIntensity=2.2450 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.3137 AMU;ForceConstant=1.3728 mDyne/A;FreqValue=1331.7899;Frequency=1331.7899 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373     -0.01000     -0.02000     -0.03000
C      -0.22862      1.45193     -0.43081      0.01000     -0.05000      0.04000
H       0.31908      1.62320     -1.35752     -0.13000      0.17000     -0.02000
H      -1.29169      1.62320     -0.60009      0.07000      0.17000     -0.15001
H       0.13213      2.13703      0.33638     -0.04000      0.21000     -0.17000
C       0.90926     -0.72596     -0.96587     -0.07000      0.08000      0.08000
H       1.18850     -0.04086     -1.76634      0.17000     -0.30001     -0.17000
H       1.80693     -1.06852     -0.45116      0.08000     -0.29000     -0.38000
H       0.38311     -1.58235     -1.38763      0.44000     -0.15001     -0.16000
C      -1.36651     -0.72596      0.10426      0.05000      0.04000      0.02000
H      -2.16111     -0.04086     -0.19126     -0.12000     -0.18001     -0.05000
H      -1.35573     -1.58235     -0.56997     -0.18001      0.01000      0.03000
H      -1.54267     -1.06852      1.12393     -0.20001     -0.13000     -0.08000
O       0.62811      0.00000      1.39115      0.00000      0.00000     -0.01000
H       1.67290      0.00000      1.28662      0.01000     -0.07000      0.16000
15
Model[23]: IRIntensity=9.9779 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2644 AMU;ForceConstant=1.3697 mDyne/A;FreqValue=1355.9592;Frequency=1355.9592 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373     -0.04000      0.03000     -0.01000
C      -0.22862      1.45193     -0.43081      0.04000     -0.06000      0.02000
H       0.31908      1.62320     -1.35752     -0.20001      0.17000     -0.08000
H      -1.29169      1.62320     -0.60009      0.08000      0.25000     -0.04000
H       0.13213      2.13703      0.33638     -0.24000      0.19000     -0.06000
C       0.90926     -0.72596     -0.96587      0.06000     -0.05000     -0.01000
H       1.18850     -0.04086     -1.76634     -0.19000      0.03000     -0.03000
H       1.80693     -1.06852     -0.45116      0.03000      0.26000      0.20001
H       0.38311     -1.58235     -1.38763     -0.34000      0.26000     -0.12000
C      -1.36651     -0.72596      0.10426      0.09000      0.02000      0.00000
H      -2.16111     -0.04086     -0.19126     -0.20001     -0.25000      0.08000
H      -1.35573     -1.58235     -0.56997     -0.35000      0.01000     -0.01000
H      -1.54267     -1.06852      1.12393     -0.36001      0.02000     -0.07000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.02000
H       1.67290      0.00000      1.28662     -0.02000      0.03000     -0.17000
15
Model[24]: IRIntensity=4.7735 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2066 AMU;ForceConstant=1.3243 mDyne/A;FreqValue=1364.8723;Frequency=1364.8723 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.02000      0.04000     -0.01000
C      -0.22862      1.45193     -0.43081     -0.02000     -0.07000      0.02000
H       0.31908      1.62320     -1.35752      0.07000      0.30001      0.13000
H      -1.29169      1.62320     -0.60009      0.03000      0.15001     -0.06000
H       0.13213      2.13703      0.33638      0.13000      0.21000     -0.27001
C       0.90926     -0.72596     -0.96587     -0.04000     -0.05000      0.03000
H       1.18850     -0.04086     -1.76634      0.28000     -0.09000      0.07000
H       1.80693     -1.06852     -0.45116      0.25000      0.40000     -0.16000
H       0.38311     -1.58235     -1.38763     -0.15001      0.14000     -0.17000
C      -1.36651     -0.72596      0.10426     -0.05000     -0.05000      0.02000
H      -2.16111     -0.04086     -0.19126      0.15001      0.10000     -0.15001
H      -1.35573     -1.58235     -0.56997      0.13000      0.17000     -0.24000
H      -1.54267     -1.06852      1.12393      0.24000      0.22000      0.14000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662      0.00000      0.00000      0.05000
15
Model[25]: IRIntensity=1.3746 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0950 AMU;ForceConstant=1.2166 mDyne/A;FreqValue=1373.2363;Frequency=1373.2363 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373     -0.01000      0.02000      0.00000
C      -0.22862      1.45193     -0.43081     -0.02000     -0.05000     -0.02000
H       0.31908      1.62320     -1.35752      0.28000      0.21000      0.20001
H      -1.29169      1.62320     -0.60009     -0.03000      0.07000      0.28000
H       0.13213      2.13703      0.33638      0.00000      0.23001     -0.24000
C       0.90926     -0.72596     -0.96587     -0.01000      0.01000     -0.04000
H       1.18850     -0.04086     -1.76634      0.06000      0.22000      0.19000
H       1.80693     -1.06852     -0.45116     -0.05000     -0.15001     -0.04000
H       0.38311     -1.58235     -1.38763      0.06000     -0.19000      0.30001
C      -1.36651     -0.72596      0.10426      0.02000     -0.02000     -0.04000
H      -2.16111     -0.04086     -0.19126     -0.07000      0.09000      0.44000
H      -1.35573     -1.58235     -0.56997      0.18001     -0.06000      0.05000
H      -1.54267     -1.06852      1.12393     -0.31000      0.21000      0.00000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662      0.00000     -0.01000      0.00000
15
Model[26]: IRIntensity=0.4098 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0876 AMU;ForceConstant=1.2107 mDyne/A;FreqValue=1374.5761;Frequency=1374.5761 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373     -0.01000     -0.02000      0.00000
C      -0.22862      1.45193     -0.43081      0.00000      0.01000     -0.02000
H       0.31908      1.62320     -1.35752      0.09000     -0.11000      0.03000
H      -1.29169      1.62320     -0.60009     -0.03000     -0.01000      0.18001
H       0.13213      2.13703      0.33638     -0.10000      0.01000      0.04000
C       0.90926     -0.72596     -0.96587     -0.04000     -0.02000      0.00000
H       1.18850     -0.04086     -1.76634      0.43000      0.01000      0.17000
H       1.80693     -1.06852     -0.45116      0.24000      0.31000     -0.23001
H       0.38311     -1.58235     -1.38763     -0.18001      0.03000      0.12000
C      -1.36651     -0.72596      0.10426      0.01000      0.06000     -0.02000
H      -2.16111     -0.04086     -0.19126      0.03000      0.05000     -0.03000
H      -1.35573     -1.58235     -0.56997     -0.07000     -0.27001      0.37000
H      -1.54267     -1.06852      1.12393     -0.01000     -0.45000     -0.17000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662      0.00000      0.00000     -0.02000
15
Model[27]: IRIntensity=1.1857 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1232 AMU;ForceConstant=1.2534 mDyne/A;FreqValue=1376.2318;Frequency=1376.2318 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373     -0.02000     -0.02000      0.01000
C      -0.22862      1.45193     -0.43081     -0.06000      0.03000      0.01000
H       0.31908      1.62320     -1.35752      0.27001      0.20001      0.21000
H      -1.29169      1.62320     -0.60009     -0.08000     -0.44000     -0.10000
H       0.13213      2.13703      0.33638      0.57000     -0.06000     -0.21000
C       0.90926     -0.72596     -0.96587      0.01000     -0.01000     -0.01000
H       1.18850     -0.04086     -1.76634     -0.01000      0.02000      0.01000
H       1.80693     -1.06852     -0.45116      0.00000      0.02000      0.03000
H       0.38311     -1.58235     -1.38763     -0.08000      0.02000      0.06000
C      -1.36651     -0.72596      0.10426      0.05000      0.03000      0.02000
H      -2.16111     -0.04086     -0.19126     -0.15001     -0.26000     -0.17000
H      -1.35573     -1.58235     -0.56997     -0.31000      0.06000     -0.05000
H      -1.54267     -1.06852      1.12393     -0.06000     -0.07000     -0.04000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.01000
H       1.67290      0.00000      1.28662     -0.01000      0.01000     -0.07000
15
Model[28]: IRIntensity=0.2988 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1661 AMU;ForceConstant=1.3058 mDyne/A;FreqValue=1378.6091;Frequency=1378.6091 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373     -0.01000      0.05000      0.00000
C      -0.22862      1.45193     -0.43081      0.01000     -0.07000      0.05000
H       0.31908      1.62320     -1.35752     -0.26000      0.32000     -0.07000
H      -1.29169      1.62320     -0.60009      0.09000      0.14000     -0.35000
H       0.13213      2.13703      0.33638      0.11000      0.09000     -0.14000
C       0.90926     -0.72596     -0.96587      0.03000     -0.01000     -0.05000
H       1.18850     -0.04086     -1.76634     -0.11000      0.29000      0.19000
H       1.80693     -1.06852     -0.45116     -0.12000     -0.18001      0.09000
H       0.38311     -1.58235     -1.38763      0.03000     -0.17000      0.29000
C      -1.36651     -0.72596      0.10426     -0.03000      0.02000      0.01000
H      -2.16111     -0.04086     -0.19126      0.19000      0.14000     -0.23001
H      -1.35573     -1.58235     -0.56997     -0.05000     -0.13000      0.17000
H      -1.54267     -1.06852      1.12393      0.23001     -0.32000     -0.06000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662      0.00000     -0.01000     -0.03000
15
Model[29]: IRIntensity=0.4486 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0837 AMU;ForceConstant=1.2183 mDyne/A;FreqValue=1381.2736;Frequency=1381.2736 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.01000      0.01000     -0.01000
C      -0.22862      1.45193     -0.43081     -0.03000     -0.02000      0.01000
H       0.31908      1.62320     -1.35752      0.11000      0.14000      0.11000
H      -1.29169      1.62320     -0.60009     -0.02000     -0.05000     -0.05000
H       0.13213      2.13703      0.33638      0.19000      0.05000     -0.15001
C       0.90926     -0.72596     -0.96587      0.03000      0.00000      0.05000
H       1.18850     -0.04086     -1.76634     -0.30001     -0.22000     -0.27001
H       1.80693     -1.06852     -0.45116     -0.05000      0.03000      0.15001
H       0.38311     -1.58235     -1.38763     -0.01000      0.21000     -0.40000
C      -1.36651     -0.72596      0.10426     -0.03000      0.02000     -0.04000
H      -2.16111     -0.04086     -0.19126      0.10000      0.26000      0.25000
H      -1.35573     -1.58235     -0.56997      0.26000     -0.26000      0.34000
H      -1.54267     -1.06852      1.12393     -0.04000     -0.22000     -0.10000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662      0.00000      0.01000     -0.01000
15
Model[30]: IRIntensity=0.0899 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0771 AMU;ForceConstant=1.2140 mDyne/A;FreqValue=1383.0993;Frequency=1383.0993 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.01000      0.00000
C      -0.22862      1.45193     -0.43081      0.00000     -0.03000     -0.05000
H       0.31908      1.62320     -1.35752      0.35000      0.00000      0.19000
H      -1.29169      1.62320     -0.60009     -0.06000      0.16000      0.52000
H       0.13213      2.13703      0.33638     -0.24000      0.21000     -0.11000
C       0.90926     -0.72596     -0.96587      0.02000      0.01000      0.00000
H       1.18850     -0.04086     -1.76634     -0.22000     -0.02000     -0.11000
H       1.80693     -1.06852     -0.45116     -0.11000     -0.14000      0.12000
H       0.38311     -1.58235     -1.38763      0.06000      0.01000     -0.06000
C      -1.36651     -0.72596      0.10426     -0.01000      0.02000      0.04000
H      -2.16111     -0.04086     -0.19126      0.08000     -0.07000     -0.40000
H      -1.35573     -1.58235     -0.56997     -0.18001      0.05000     -0.04000
H      -1.54267     -1.06852      1.12393      0.25000     -0.19000      0.00000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662      0.00000      0.00000      0.00000
15
Model[31]: IRIntensity=33.6936 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2280 AMU;ForceConstant=1.7340 mDyne/A;FreqValue=1548.1197;Frequency=1548.1197 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373     -0.08000      0.00000      0.05000
C      -0.22862      1.45193     -0.43081      0.01000      0.00000      0.00000
H       0.31908      1.62320     -1.35752     -0.02000      0.04000     -0.01000
H      -1.29169      1.62320     -0.60009      0.00000     -0.04000      0.02000
H       0.13213      2.13703      0.33638      0.00000     -0.01000      0.00000
C       0.90926     -0.72596     -0.96587      0.02000     -0.02000     -0.02000
H       1.18850     -0.04086     -1.76634     -0.04000      0.02000     -0.01000
H       1.80693     -1.06852     -0.45116     -0.03000      0.09000      0.10000
H       0.38311     -1.58235     -1.38763     -0.09000      0.04000      0.01000
C      -1.36651     -0.72596      0.10426      0.02000      0.01000     -0.01000
H      -2.16111     -0.04086     -0.19126      0.00000      0.00000      0.02000
H      -1.35573     -1.58235     -0.56997     -0.05000     -0.02000      0.02000
H      -1.54267     -1.06852      1.12393      0.01000      0.01000      0.00000
O       0.62811      0.00000      1.39115      0.03000      0.00000     -0.08000
H       1.67290      0.00000      1.28662      0.13000     -0.02000      0.96000
15
Model[32]: IRIntensity=9.5673 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0671 AMU;ForceConstant=4.7907 mDyne/A;FreqValue=2760.3654;Frequency=2760.3654 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081      0.00000      0.00000      0.00000
H       0.31908      1.62320     -1.35752      0.00000      0.00000      0.00000
H      -1.29169      1.62320     -0.60009      0.00000      0.00000      0.00000
H       0.13213      2.13703      0.33638      0.00000      0.00000      0.00000
C       0.90926     -0.72596     -0.96587      0.00000      0.00000      0.00000
H       1.18850     -0.04086     -1.76634      0.00000      0.00000      0.00000
H       1.80693     -1.06852     -0.45116     -0.02000      0.01000      0.00000
H       0.38311     -1.58235     -1.38763      0.00000      0.00000      0.00000
C      -1.36651     -0.72596      0.10426      0.00000      0.00000      0.00000
H      -2.16111     -0.04086     -0.19126      0.00000      0.00000      0.00000
H      -1.35573     -1.58235     -0.56997      0.00000      0.00000      0.00000
H      -1.54267     -1.06852      1.12393      0.00000      0.00000      0.00000
O       0.62811      0.00000      1.39115      0.06000      0.00000     -0.01000
H       1.67290      0.00000      1.28662     -0.99000     -0.01000      0.09000
15
Model[33]: IRIntensity=1.1299 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1007 AMU;ForceConstant=6.3627 mDyne/A;FreqValue=3132.2812;Frequency=3132.2812 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081      0.06000      0.00000     -0.03000
H       0.31908      1.62320     -1.35752     -0.26000     -0.09000      0.48000
H      -1.29169      1.62320     -0.60009     -0.47000      0.08000     -0.09000
H       0.13213      2.13703      0.33638      0.04000      0.02000      0.01000
C       0.90926     -0.72596     -0.96587     -0.01000      0.03000     -0.03000
H       1.18850     -0.04086     -1.76634     -0.12000     -0.26000      0.32000
H       1.80693     -1.06852     -0.45116      0.22000     -0.07000      0.11000
H       0.38311     -1.58235     -1.38763     -0.03000     -0.03000     -0.03000
C      -1.36651     -0.72596      0.10426      0.02000     -0.03000      0.01000
H      -2.16111     -0.04086     -0.19126     -0.29000      0.24000     -0.10000
H      -1.35573     -1.58235     -0.56997      0.01000      0.13000      0.12000
H      -1.54267     -1.06852      1.12393      0.03000      0.02000     -0.11000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662     -0.01000      0.00000      0.00000
15
Model[34]: IRIntensity=1.4030 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1006 AMU;ForceConstant=6.3640 mDyne/A;FreqValue=3132.7925;Frequency=3132.7925 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081      0.01000      0.01000      0.03000
H       0.31908      1.62320     -1.35752      0.11000      0.04000     -0.17000
H      -1.29169      1.62320     -0.60009     -0.12000      0.03000     -0.01000
H       0.13213      2.13703      0.33638     -0.06000     -0.11000     -0.12000
C       0.90926     -0.72596     -0.96587     -0.04000     -0.05000      0.00000
H       1.18850     -0.04086     -1.76634      0.09000      0.23001     -0.29000
H       1.80693     -1.06852     -0.45116      0.07000     -0.05000      0.05000
H       0.38311     -1.58235     -1.38763      0.25000      0.41000      0.22000
C      -1.36651     -0.72596      0.10426      0.02000     -0.05000     -0.03000
H      -2.16111     -0.04086     -0.19126     -0.28000      0.22000     -0.12000
H      -1.35573     -1.58235     -0.56997      0.01000      0.44000      0.35000
H      -1.54267     -1.06852      1.12393     -0.01000     -0.05000      0.09000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662      0.00000      0.00000      0.00000
15
Model[35]: IRIntensity=4.3123 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0991 AMU;ForceConstant=6.3850 mDyne/A;FreqValue=3139.9856;Frequency=3139.9856 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081     -0.03000     -0.01000     -0.03000
H       0.31908      1.62320     -1.35752     -0.06000     -0.02000      0.07000
H      -1.29169      1.62320     -0.60009      0.34000     -0.06000      0.05000
H       0.13213      2.13703      0.33638      0.09000      0.19000      0.21000
C       0.90926     -0.72596     -0.96587     -0.04000      0.01000     -0.05000
H       1.18850     -0.04086     -1.76634     -0.10000     -0.18001      0.20001
H       1.80693     -1.06852     -0.45116      0.48000     -0.19000      0.27001
H       0.38311     -1.58235     -1.38763      0.15001      0.28000      0.11000
C      -1.36651     -0.72596      0.10426     -0.01000      0.02000     -0.04000
H      -2.16111     -0.04086     -0.19126      0.25000     -0.21000      0.08000
H      -1.35573     -1.58235     -0.56997     -0.01000      0.13000      0.08000
H      -1.54267     -1.06852      1.12393     -0.06000     -0.10000      0.30001
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662     -0.01000      0.00000      0.01000
15
Model[36]: IRIntensity=2.4142 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0976 AMU;ForceConstant=6.4011 mDyne/A;FreqValue=3146.1781;Frequency=3146.1781 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081      0.00000      0.02000      0.06000
H       0.31908      1.62320     -1.35752      0.23001      0.07000     -0.36001
H      -1.29169      1.62320     -0.60009     -0.07000      0.02000      0.01000
H       0.13213      2.13703      0.33638     -0.16000     -0.29000     -0.31000
C       0.90926     -0.72596     -0.96587     -0.03000      0.01000     -0.04000
H       1.18850     -0.04086     -1.76634     -0.07000     -0.14000      0.15001
H       1.80693     -1.06852     -0.45116      0.42000     -0.16000      0.24000
H       0.38311     -1.58235     -1.38763      0.06000      0.12000      0.04000
C      -1.36651     -0.72596      0.10426      0.00000      0.01000      0.05000
H      -2.16111     -0.04086     -0.19126     -0.05000      0.04000      0.00000
H      -1.35573     -1.58235     -0.56997      0.01000     -0.29000     -0.21000
H      -1.54267     -1.06852      1.12393      0.06000      0.12000     -0.34000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662     -0.01000      0.00000      0.01000
15
Model[37]: IRIntensity=3.7816 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0980 AMU;ForceConstant=6.4161 mDyne/A;FreqValue=3149.3010;Frequency=3149.3010 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081     -0.03000     -0.02000     -0.04000
H       0.31908      1.62320     -1.35752     -0.12000     -0.04000      0.16000
H      -1.29169      1.62320     -0.60009      0.25000     -0.05000      0.02000
H       0.13213      2.13703      0.33638      0.16000      0.32000      0.35000
C       0.90926     -0.72596     -0.96587     -0.02000     -0.03000      0.00000
H       1.18850     -0.04086     -1.76634      0.06000      0.17000     -0.21000
H       1.80693     -1.06852     -0.45116      0.04000     -0.03000      0.03000
H       0.38311     -1.58235     -1.38763      0.15001      0.24000      0.12000
C      -1.36651     -0.72596      0.10426      0.01000     -0.01000      0.06000
H      -2.16111     -0.04086     -0.19126     -0.20001      0.17000     -0.05000
H      -1.35573     -1.58235     -0.56997      0.01000     -0.23001     -0.15001
H      -1.54267     -1.06852      1.12393      0.09000      0.18001     -0.52000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662      0.00000      0.00000      0.00000
15
Model[38]: IRIntensity=0.0128 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0970 AMU;ForceConstant=6.4123 mDyne/A;FreqValue=3149.8114;Frequency=3149.8114 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081     -0.05000     -0.01000      0.01000
H       0.31908      1.62320     -1.35752      0.16000      0.05000     -0.30001
H      -1.29169      1.62320     -0.60009      0.46001     -0.07000      0.08000
H       0.13213      2.13703      0.33638      0.03000      0.09000      0.11000
C       0.90926     -0.72596     -0.96587      0.02000      0.04000     -0.01000
H       1.18850     -0.04086     -1.76634     -0.08000     -0.22000      0.27001
H       1.80693     -1.06852     -0.45116     -0.01000      0.03000     -0.02000
H       0.38311     -1.58235     -1.38763     -0.19000     -0.29000     -0.16000
C      -1.36651     -0.72596      0.10426      0.03000     -0.05000      0.00000
H      -2.16111     -0.04086     -0.19126     -0.33001      0.29000     -0.13000
H      -1.35573     -1.58235     -0.56997      0.00000      0.27001      0.23001
H      -1.54267     -1.06852      1.12393      0.03000      0.02000     -0.11000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662      0.00000      0.00000      0.00000
15
Model[39]: IRIntensity=0.1901 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0284 AMU;ForceConstant=6.2234 mDyne/A;FreqValue=3204.7871;Frequency=3204.7871 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081      0.00000     -0.02000      0.00000
H       0.31908      1.62320     -1.35752      0.13000      0.03000     -0.22000
H      -1.29169      1.62320     -0.60009     -0.28000      0.04000     -0.04000
H       0.13213      2.13703      0.33638      0.13000      0.23001      0.27001
C       0.90926     -0.72596     -0.96587     -0.02000      0.01000      0.02000
H       1.18850     -0.04086     -1.76634      0.09000      0.23001     -0.26000
H       1.80693     -1.06852     -0.45116      0.33001     -0.12000      0.20001
H       0.38311     -1.58235     -1.38763     -0.19000     -0.29000     -0.14000
C      -1.36651     -0.72596      0.10426      0.02000      0.01000     -0.01000
H      -2.16111     -0.04086     -0.19126     -0.19000      0.17000     -0.08000
H      -1.35573     -1.58235     -0.56997      0.01000     -0.19000     -0.16000
H      -1.54267     -1.06852      1.12393     -0.05000     -0.12000      0.36001
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662     -0.01000      0.00000      0.00000
15
Model[40]: IRIntensity=1.5032 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0276 AMU;ForceConstant=6.2635 mDyne/A;FreqValue=3216.4171;Frequency=3216.4171 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081      0.00000      0.02000     -0.01000
H       0.31908      1.62320     -1.35752     -0.17000     -0.04000      0.28000
H      -1.29169      1.62320     -0.60009      0.24000     -0.03000      0.03000
H       0.13213      2.13703      0.33638     -0.10000     -0.18001     -0.22000
C       0.90926     -0.72596     -0.96587     -0.02000      0.01000      0.02000
H       1.18850     -0.04086     -1.76634      0.11000      0.29000     -0.32000
H       1.80693     -1.06852     -0.45116      0.32000     -0.12000      0.20001
H       0.38311     -1.58235     -1.38763     -0.23001     -0.35000     -0.16000
C      -1.36651     -0.72596      0.10426     -0.01000     -0.01000      0.00000
H      -2.16111     -0.04086     -0.19126      0.13000     -0.12000      0.05000
H      -1.35573     -1.58235     -0.56997     -0.01000      0.22000      0.18001
H      -1.54267     -1.06852      1.12393      0.04000      0.07000     -0.24000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662     -0.01000      0.00000      0.00000
15
Model[41]: IRIntensity=0.9988 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0275 AMU;ForceConstant=6.2683 mDyne/A;FreqValue=3217.8186;Frequency=3217.8186 cm^-1;FrequencyLabel=A;PATH=Calculation 1;FrequenciesFrequencies
C      -0.01019      0.00000      0.03373      0.00000      0.00000      0.00000
C      -0.22862      1.45193     -0.43081     -0.01000      0.03000     -0.01000
H       0.31908      1.62320     -1.35752     -0.18001     -0.04000      0.30001
H      -1.29169      1.62320     -0.60009      0.41000     -0.05000      0.06000
H       0.13213      2.13703      0.33638     -0.14000     -0.24000     -0.28000
C       0.90926     -0.72596     -0.96587      0.00000     -0.01000      0.00000
H       1.18850     -0.04086     -1.76634      0.01000      0.02000     -0.03000
H       1.80693     -1.06852     -0.45116     -0.02000      0.00000     -0.01000
H       0.38311     -1.58235     -1.38763      0.04000      0.06000      0.03000
C      -1.36651     -0.72596      0.10426      0.03000      0.01000      0.00000
H      -2.16111     -0.04086     -0.19126     -0.31000      0.29000     -0.12000
H      -1.35573     -1.58235     -0.56997      0.02000     -0.30001     -0.24000
H      -1.54267     -1.06852      1.12393     -0.06000     -0.13000      0.41000
O       0.62811      0.00000      1.39115      0.00000      0.00000      0.00000
H       1.67290      0.00000      1.28662      0.00000      0.00000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="OH group (~3350 cm-1)" peakShape="broad" model="1OH.32" xMax="3456" xMin="3256"    />
<PeakData id="2" title="asymmetric stretch of CH3 group (~2970 cm-1)" peakShape="broad" model="1OH.33" xMax="3000" xMin="2950"    />
<PeakData id="4" title="symmetric stretch of CH3 group (~2940 cm-1)" peakShape="broad" model="1OH.40" xMax="2940" xMin="2850"    />
<PeakData id="5" title="C-O stretch (~1190 cm-1)" peakShape="broad" model="1OH.19" xMax="1240" xMin="1140"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 7.912000E-07
##FIRSTX= 3.813997E+03
##FIRSTY= 8.776999E-01
##LASTX= 2.504620E+02
##NPOINTS= 3551
##MINY= 1.212000E-01
##MAXY= 9.124000E-01
##XYDATA= (X++(Y..Y))
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1197.0573B01593%K52O32TP59O31J138J011J138J390J896TJ895K023J896B21057
1179.9924B25101N435N561O193P836Q848Q847R606J0869J0743R480Q215C24823
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1076.5997A073812J390J391J263J391J390TJ391J263J138P58P59O32P58A089484
1061.5426A090116P59N05N06L79N05J391O32j770j26j27j26Tj27k52l80A091254
1044.4778A090748n05n06q85j390Tj391j516k022k275k402m044p331j0617A041962
1029.4205A030713q721j3145k4140k7048k7047k7048k7047k7048k7174G95248
1018.3786G69970j3650q85%J8832M4742M8028N7761M3352J0616J0238I97978
1006.3329A006193Q215Q216P710P330P457O446N182M677M803L918L159A076340
993.2833A079499K781K022J643TJ770J643UJ011N06N05L80N05N06n06A096941
976.2185A097573k52k53l79k53Tn06n05o32n06o32n05o32n06q84j138A088726
959.1537A087588j769k781k907k654k022Uk023k148k149k654l034l033A053463
944.0965A050430l034l159m045m676m803m677m676o446q847j5167k4141I43377
931.04694I26062j5546j3777j1249j0743j2892o4206q7588o3954o4080E18074
920.005D54120o4080m1456j3903q720r101p204n182l791j896j264j011B99039
906.95544C09783J4787J4535J7063J5672J2007J1123J8705L0208M2088E34884
895.9135E83670M8913TM8787M8913M3478K9702M3099L9055J8958J7063I85971
883.86774I98231R226Q721TQ089P457P331N434L539L286L160L286L160A072295
869.8144A074191J896UJ769J517J264J390J264TJ137O32TN06N05N06A092897
852.7496A093402N06TL79VK53L79TK53Tj26k53Tj26J26l79n06k53k52A095298
830.66565A095046k53l79l80l79n05l80l79n05l79l80n05l79n06o32Up58A086451
811.59326A085819o32Vp58Tj012q84j011q85j011q85j011q85j011q85A071284
793.5246A070273j011Tj138j011Tj138j011Tj390Tj517Tj516j517j643A049924
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762.40643A019211l033k907Ul286l413l539l412m550o320j3018n8266H22169
748.353G28514r3656m0444m045K1866M3225M7902WK7679J2892J5925I63600
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717.23486I85592j138j011j138j137j264j517j516j517Tj516j517Uj516I64737
701.1738I63220j390j643Uj770j643Vj769j643Tj644j769j643j390j138I34656
682.1014I33392j264j263j138j264j390Tj391j264j390Tj770k780l160I09378
667.04425I05966m171m550m424l918l539l413j895q85Tp58q85p58q85H74115
651.98706H73357l79k53j26j27k53j26Tj27j26k53j26j27j26Tk53j27H69186
633.9184H70197O32J27J26TJ27J26TJ27J26J27J26TQ85UJ011Q84Q85H78539
613.84216H79550Q85TQ84J011Q85TJ011J264J769J770J896J769J896J769I00025
597.7811I01795J896J769J896J769J896J770J896J769K022K023K022I24545
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568.6706I59176K022TJ896K023J895K023J643S0J770J643VJ264J138I99368
543.57526A000379J138J137J138J011J137J138J137J011J138TJ137J011A014788
529.5219A015799Q85Q84Q85TQ84P59Q85Q84Q85TQ84O32P59P58O32P58A029575
511.45328A030334O32P58O32P58O32P59N05L79J27K52J27J26K53J26J27A036021
494.38846A036527k53n06l79n05n06p58j390j517Uj516j517Tj516k528A016052
477.32364A013018l160l033Tm424n056n182n055m297l666l160j895j770I67518
463.27026I65875o32k528J264L79J011K149K401K402K275L665L918M044I90268
449.2169I94312M045L792L665TL666K780K402K275J895J012J011Q84A026289
435.1635A029196j769%K52o31j644m297p457q215o699o193p710l286I80536
421.11014I80410j517M297P710J0869J1755O319N688N561M929TM298K780A050430
407.05676A051441Q85P58O32N05L80J011J137J138J137J643K402K401A072042
393.0034A092139L286O32N05n05j264n561n941n814j264q84p59p58J26A074191
377.9462A074570K53TL79K53N05O32TP59O32P58L79K53N05%o32n05p58A077604
358.87375A076340j138j264Tj137j390j517j390j517j390j517j011o32A060541
344.82037A059909p58o32n06l79Tk53l79J390J770J769K401K781K907A072422
329.76318A074317J770J769J770J769J264P59P58Q85P58TO32K53L79K53A088220
313.7022A087968k53j27k52l79l80l79Vp59p58q85p58Tq85j770j895A074570
294.62976A072548k022j896k022k402k401k402k401Tk528k907Tl034k906A037412
279.57257A034378l033k907l034l412l665l792l918l792l665l792l665I92417
266.523I89004l412l413Tl412l413l286l160l286l159l287l159l792I44894
252.46962I42113I39333
250.462I35667  $$checkpoint
##END=   $$end of t-butyl alcohol
##TITLE= t-butyl chloride
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##BLOCK ID=2
##LONGDATE= 2012/03/22 15:38:25.0156 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= NIST converted file
##$MODELS=
<Models>
<ModelData id="chloro" type="MOL">
t-butyl chloride
__Jmol-14_03191513173D 1   1.00000     0.00000     0
Jmol version 14.3.13_2015.03.13  2015-03-14 09:36 EXTRACT: ({0:13})
 14 13  0  0  0  0              1 V2000
   0.00000   0.00000  -0.29940 C   0  0  0  0  0  0
   0.00000   1.45193  -0.81273 C   0  0  0  0  0  0
   0.88998   1.62321  -1.41829 H   0  0  0  0  0  0
  -0.88998   1.62321  -1.41829 H   0  0  0  0  0  0
   0.00000   2.13703   0.03504 H   0  0  0  0  0  0
   1.25741  -0.72596  -0.81273 C   0  0  0  0  0  0
   1.85073  -0.04086  -1.41829 H   0  0  0  0  0  0
   1.85073  -1.06852   0.03504 H   0  0  0  0  0  0
   0.96074  -1.58235  -1.41829 H   0  0  0  0  0  0
  -1.25741  -0.72596  -0.81273 C   0  0  0  0  0  0
  -1.85073  -0.04086  -1.41829 H   0  0  0  0  0  0
  -0.96074  -1.58235  -1.41829 H   0  0  0  0  0  0
  -1.85073  -1.06852   0.03504 H   0  0  0  0  0  0
   0.00000   0.00000   1.46060 Cl  0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  4  2  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  9  6  1  0  0  0
 10 12  1  0  0  0
 10  1  1  0  0  0
 11 10  1  0  0  0
 13 10  1  0  0  0
M  END

</ModelData>
<ModelData id="2cl" type="XYZVIB" baseModel="chloro" vibrationScale=".4">
14
Model[1]: PATH=Calculation 1;Input;Convg=0.6273D-08;-V/T=0.9991;Energy=NaN;E(RPM3)=-0.493533992182E-01 A.U.;Range=M.O.s;PATH=Calculation 1;Input
C       0.00000      0.00000      0.00000
C       0.00000      0.00000      1.54000
H       1.02766      0.00000      1.90333
H      -0.51383      0.88998      1.90333
H      -0.51383     -0.88998      1.90333
C       1.45193      0.00000     -0.51333
H       2.13703      0.00000      0.33444
H       1.62320     -0.88998     -1.11889
H       1.62320      0.88998     -1.11889
C      -0.72596      1.25741     -0.51333
H      -1.06852      1.85073      0.33444
H      -0.04086      1.85073     -1.11889
H      -1.58235      0.96074     -1.11889
Cl     -0.82967     -1.43703     -0.58667
14
Model[2]: PATH=Calculation 1;Standard;Convg=0.6273D-08;-V/T=0.9991;Energy=-0.049353402;E(RPM3)=-0.493533992182E-01 A.U.;Range=M.O.s;PATH=Calculation 1;Standard
C       0.00000      0.00000     -0.29940
C       0.00000      1.45193     -0.81273
H       0.88998      1.62320     -1.41829
H      -0.88998      1.62320     -1.41829
H       0.00000      2.13703      0.03504
C       1.25741     -0.72596     -0.81273
H       1.85073     -0.04086     -1.41829
H       1.85073     -1.06852      0.03504
H       0.96074     -1.58235     -1.41829
C      -1.25741     -0.72596     -0.81273
H      -1.85073     -0.04086     -1.41829
H      -0.96074     -1.58235     -1.41829
H      -1.85073     -1.06852      0.03504
Cl      0.00000      0.00000      1.46060
14
Model[3]: IRIntensity=0.0604 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0295 AMU;ForceConstant=0.0384 mDyne/A;FreqValue=-251.5028;Frequency=-251.5028 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273     -0.01000      0.01000      0.02000
H       0.88998      1.62320     -1.41829      0.11000      0.09000      0.20001
H      -0.88998      1.62320     -1.41829      0.11000     -0.06000     -0.18001
H       0.00000      2.13703      0.03504     -0.24000      0.00000      0.02000
C       1.25741     -0.72596     -0.81273     -0.01000      0.01000     -0.02000
H       1.85073     -0.04086     -1.41829     -0.13000     -0.05000     -0.20001
H       1.85073     -1.06852      0.03504      0.12000      0.21000     -0.02000
H       0.96074     -1.58235     -1.41829     -0.01000     -0.13000      0.18001
C      -1.25741     -0.72596     -0.81273     -0.01000      0.01000      0.00000
H      -1.85073     -0.04086     -1.41829      0.23001     -0.12000     -0.38000
H      -0.96074     -1.58235     -1.41829     -0.01000     -0.26000      0.38000
H      -1.85073     -1.06852      0.03504     -0.24000      0.42000      0.00000
Cl      0.00000      0.00000      1.46060      0.01000     -0.02000      0.00000
14
Model[4]: IRIntensity=0.0604 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0295 AMU;ForceConstant=0.0384 mDyne/A;FreqValue=-251.5028;Frequency=-251.5028 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273      0.01000      0.01000      0.01000
H       0.88998      1.62320     -1.41829     -0.19000     -0.12000     -0.32000
H      -0.88998      1.62320     -1.41829     -0.19000      0.13000      0.34000
H       0.00000      2.13703      0.03504      0.42000      0.00000      0.01000
C       1.25741     -0.72596     -0.81273      0.01000      0.01000      0.01000
H       1.85073     -0.04086     -1.41829     -0.20001     -0.11000     -0.32000
H       1.85073     -1.06852      0.03504      0.21000      0.36001      0.01000
H       0.96074     -1.58235     -1.41829      0.02000     -0.23001      0.34000
C      -1.25741     -0.72596     -0.81273      0.01000      0.01000     -0.02000
H      -1.85073     -0.04086     -1.41829      0.01000      0.01000     -0.02000
H      -0.96074     -1.58235     -1.41829      0.02000      0.01000     -0.02000
H      -1.85073     -1.06852      0.03504      0.00000      0.00000     -0.02000
Cl      0.00000      0.00000      1.46060     -0.02000     -0.01000      0.00000
14
Model[5]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0149 AMU;ForceConstant=0.0267 mDyne/A;FreqValue=-211.3326;Frequency=-211.3326 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273      0.01000      0.00000      0.00000
H       0.88998      1.62320     -1.41829      0.18001      0.09000      0.27001
H      -0.88998      1.62320     -1.41829      0.18001     -0.09000     -0.27001
H       0.00000      2.13703      0.03504     -0.32000      0.00000      0.00000
C       1.25741     -0.72596     -0.81273     -0.01000     -0.01000      0.00000
H       1.85073     -0.04086     -1.41829     -0.17000     -0.11000     -0.27001
H       1.85073     -1.06852      0.03504      0.16000      0.28000      0.00000
H       0.96074     -1.58235     -1.41829     -0.01000     -0.20001      0.27001
C      -1.25741     -0.72596     -0.81273     -0.01000      0.01000      0.00000
H      -1.85073     -0.04086     -1.41829     -0.17000      0.11000      0.27001
H      -0.96074     -1.58235     -1.41829     -0.01000      0.20001     -0.27001
H      -1.85073     -1.06852      0.03504      0.16000     -0.28000      0.00000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[6]: IRIntensity=0.7578 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.2751 AMU;ForceConstant=0.1931 mDyne/A;FreqValue=316.3617;Frequency=316.3617 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.04000     -0.07000      0.00000
C       0.00000      1.45193     -0.81273      0.09000      0.01000      0.23001
H       0.88998      1.62320     -1.41829      0.11000      0.09000      0.29000
H      -0.88998      1.62320     -1.41829      0.10000      0.15001      0.26000
H       0.00000      2.13703      0.03504      0.10000     -0.12000      0.34000
C       1.25741     -0.72596     -0.81273     -0.05000     -0.07000     -0.23001
H       1.85073     -0.04086     -1.41829     -0.14000     -0.05000     -0.29000
H       1.85073     -1.06852      0.03504      0.05000     -0.15001     -0.34000
H       0.96074     -1.58235     -1.41829     -0.19000     -0.01000     -0.26000
C      -1.25741     -0.72596     -0.81273      0.09000     -0.15001      0.00000
H      -1.85073     -0.04086     -1.41829      0.05000     -0.21000     -0.03000
H      -0.96074     -1.58235     -1.41829      0.16000     -0.15001      0.03000
H      -1.85073     -1.06852      0.03504      0.10000     -0.18001      0.00000
Cl      0.00000      0.00000      1.46060     -0.07000      0.11000      0.00000
14
Model[7]: IRIntensity=0.7578 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.2751 AMU;ForceConstant=0.1931 mDyne/A;FreqValue=316.3617;Frequency=316.3617 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.07000      0.04000      0.00000
C       0.00000      1.45193     -0.81273      0.15001      0.00000     -0.13000
H       0.88998      1.62320     -1.41829      0.18001     -0.12000     -0.13000
H      -0.88998      1.62320     -1.41829      0.19000     -0.02000     -0.19000
H       0.00000      2.13703      0.03504      0.18001      0.07000     -0.20001
C       1.25741     -0.72596     -0.81273      0.07000      0.13000     -0.13000
H       1.85073     -0.04086     -1.41829     -0.02000      0.22000     -0.13000
H       1.85073     -1.06852      0.03504      0.15001      0.12000     -0.20001
H       0.96074     -1.58235     -1.41829      0.08000      0.17000     -0.19000
C      -1.25741     -0.72596     -0.81273     -0.01000      0.00000      0.26000
H      -1.85073     -0.04086     -1.41829     -0.13000     -0.07000      0.31000
H      -0.96074     -1.58235     -1.41829     -0.12000     -0.07000      0.31000
H      -1.85073     -1.06852      0.03504      0.12000      0.07000      0.39000
Cl      0.00000      0.00000      1.46060     -0.11000     -0.07000      0.00000
14
Model[8]: IRIntensity=0.7670 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=3.5191 AMU;ForceConstant=0.3369 mDyne/A;FreqValue=403.1107;Frequency=403.1107 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000     -0.07000
C       0.00000      1.45193     -0.81273      0.00000      0.08000      0.16000
H       0.88998      1.62320     -1.41829      0.01000      0.22000      0.22000
H      -0.88998      1.62320     -1.41829     -0.01000      0.22000      0.22000
H       0.00000      2.13703      0.03504      0.00000     -0.08000      0.30001
C       1.25741     -0.72596     -0.81273      0.07000     -0.04000      0.16000
H       1.85073     -0.04086     -1.41829      0.19000     -0.10000      0.22000
H       1.85073     -1.06852      0.03504     -0.07000      0.04000      0.30001
H       0.96074     -1.58235     -1.41829      0.18001     -0.11000      0.22000
C      -1.25741     -0.72596     -0.81273     -0.07000     -0.04000      0.16000
H      -1.85073     -0.04086     -1.41829     -0.19000     -0.10000      0.22000
H      -0.96074     -1.58235     -1.41829     -0.18001     -0.11000      0.22000
H      -1.85073     -1.06852      0.03504      0.07000      0.04000      0.30001
Cl      0.00000      0.00000      1.46060      0.00000      0.00000     -0.20001
14
Model[9]: IRIntensity=0.0046 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.4608 AMU;ForceConstant=0.2769 mDyne/A;FreqValue=436.9880;Frequency=436.9880 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.16000      0.09000      0.00000
C       0.00000      1.45193     -0.81273     -0.14000      0.09000     -0.04000
H       0.88998      1.62320     -1.41829     -0.27001      0.32000     -0.14000
H      -0.88998      1.62320     -1.41829     -0.27001     -0.18001      0.06000
H       0.00000      2.13703      0.03504     -0.28000      0.10000     -0.05000
C       1.25741     -0.72596     -0.81273      0.01000     -0.16000     -0.04000
H       1.85073     -0.04086     -1.41829      0.14000     -0.39000     -0.14000
H       1.85073     -1.06852      0.03504     -0.05000     -0.29000     -0.05000
H       0.96074     -1.58235     -1.41829     -0.28000     -0.14000      0.06000
C      -1.25741     -0.72596     -0.81273      0.15001      0.09000      0.07000
H      -1.85073     -0.04086     -1.41829      0.12000      0.07000      0.08000
H      -0.96074     -1.58235     -1.41829      0.12000      0.07000      0.08000
H      -1.85073     -1.06852      0.03504      0.17000      0.10000      0.10000
Cl      0.00000      0.00000      1.46060     -0.05000     -0.03000      0.00000
14
Model[10]: IRIntensity=0.0046 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.4608 AMU;ForceConstant=0.2769 mDyne/A;FreqValue=436.9880;Frequency=436.9880 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940     -0.09000      0.16000      0.00000
C       0.00000      1.45193     -0.81273      0.08000      0.15001     -0.06000
H       0.88998      1.62320     -1.41829      0.15001     -0.02000     -0.01000
H      -0.88998      1.62320     -1.41829      0.16000      0.26000     -0.13000
H       0.00000      2.13703      0.03504      0.16000      0.17000     -0.08000
C       1.25741     -0.72596     -0.81273     -0.17000      0.01000      0.06000
H       1.85073     -0.04086     -1.41829     -0.06000     -0.14000      0.01000
H       1.85073     -1.06852      0.03504     -0.23001     -0.05000      0.08000
H       0.96074     -1.58235     -1.41829     -0.31000     -0.01000      0.13000
C      -1.25741     -0.72596     -0.81273      0.08000     -0.14000      0.00000
H      -1.85073     -0.04086     -1.41829     -0.09000     -0.41000     -0.11000
H      -0.96074     -1.58235     -1.41829      0.40000     -0.13000      0.11000
H      -1.85073     -1.06852      0.03504      0.16000     -0.28000      0.00000
Cl      0.00000      0.00000      1.46060      0.03000     -0.05000      0.00000
14
Model[11]: IRIntensity=13.3256 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.9935 AMU;ForceConstant=0.6296 mDyne/A;FreqValue=597.4707;Frequency=597.4707 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.31000
C       0.00000      1.45193     -0.81273      0.00000     -0.09000      0.05000
H       0.88998      1.62320     -1.41829      0.00000     -0.33001     -0.04000
H      -0.88998      1.62320     -1.41829      0.00000     -0.33001     -0.04000
H       0.00000      2.13703      0.03504      0.00000      0.18001     -0.19000
C       1.25741     -0.72596     -0.81273     -0.08000      0.05000      0.05000
H       1.85073     -0.04086     -1.41829     -0.29000      0.16000     -0.04000
H       1.85073     -1.06852      0.03504      0.16000     -0.09000     -0.19000
H       0.96074     -1.58235     -1.41829     -0.28000      0.17000     -0.04000
C      -1.25741     -0.72596     -0.81273      0.08000      0.05000      0.05000
H      -1.85073     -0.04086     -1.41829      0.29000      0.16000     -0.04000
H      -0.96074     -1.58235     -1.41829      0.28000      0.17000     -0.04000
H      -1.85073     -1.06852      0.03504     -0.16000     -0.09000     -0.19000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000     -0.13000
14
Model[12]: IRIntensity=0.0284 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.6659 AMU;ForceConstant=1.2562 mDyne/A;FreqValue=894.2798;Frequency=894.2798 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.11000
C       0.00000      1.45193     -0.81273      0.00000      0.21000     -0.01000
H       0.88998      1.62320     -1.41829     -0.01000      0.03000     -0.08000
H      -0.88998      1.62320     -1.41829      0.01000      0.03000     -0.08000
H       0.00000      2.13703      0.03504      0.00000      0.47000     -0.23001
C       1.25741     -0.72596     -0.81273      0.19000     -0.11000     -0.01000
H       1.85073     -0.04086     -1.41829      0.02000     -0.02000     -0.08000
H       1.85073     -1.06852      0.03504      0.40000     -0.23001     -0.23001
H       0.96074     -1.58235     -1.41829      0.03000      0.00000     -0.08000
C      -1.25741     -0.72596     -0.81273     -0.19000     -0.11000     -0.01000
H      -1.85073     -0.04086     -1.41829     -0.02000     -0.02000     -0.08000
H      -0.96074     -1.58235     -1.41829     -0.03000      0.00000     -0.08000
H      -1.85073     -1.06852      0.03504     -0.40000     -0.23001     -0.23001
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.01000
14
Model[13]: IRIntensity=2.3375 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.5697 AMU;ForceConstant=0.7900 mDyne/A;FreqValue=924.2441;Frequency=924.2441 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.06000      0.04000      0.00000
C       0.00000      1.45193     -0.81273      0.10000     -0.06000      0.02000
H       0.88998      1.62320     -1.41829     -0.11000      0.39000     -0.14000
H      -0.88998      1.62320     -1.41829     -0.10000     -0.47000      0.18001
H       0.00000      2.13703      0.03504     -0.12000     -0.05000      0.02000
C       1.25741     -0.72596     -0.81273      0.00000      0.12000      0.02000
H       1.85073     -0.04086     -1.41829      0.28000     -0.29000     -0.14000
H       1.85073     -1.06852      0.03504     -0.10000     -0.07000      0.02000
H       0.96074     -1.58235     -1.41829     -0.46001      0.15001      0.18001
C      -1.25741     -0.72596     -0.81273     -0.10000     -0.06000     -0.04000
H      -1.85073     -0.04086     -1.41829     -0.08000     -0.03000     -0.03000
H      -0.96074     -1.58235     -1.41829     -0.06000     -0.05000     -0.03000
H      -1.85073     -1.06852      0.03504     -0.09000     -0.05000     -0.03000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[14]: IRIntensity=2.3375 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.5697 AMU;ForceConstant=0.7900 mDyne/A;FreqValue=924.2441;Frequency=924.2441 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940     -0.04000      0.06000      0.00000
C       0.00000      1.45193     -0.81273     -0.06000     -0.10000      0.03000
H       0.88998      1.62320     -1.41829      0.05000     -0.32000      0.12000
H      -0.88998      1.62320     -1.41829      0.07000      0.18001     -0.07000
H       0.00000      2.13703      0.03504      0.07000     -0.09000      0.03000
C       1.25741     -0.72596     -0.81273      0.12000      0.00000     -0.03000
H       1.85073     -0.04086     -1.41829      0.25000     -0.20001     -0.12000
H       1.85073     -1.06852      0.03504      0.05000     -0.10000     -0.03000
H       0.96074     -1.58235     -1.41829     -0.19000      0.03000      0.07000
C      -1.25741     -0.72596     -0.81273     -0.06000      0.10000      0.00000
H      -1.85073     -0.04086     -1.41829     -0.37000     -0.35000     -0.19000
H      -0.96074     -1.58235     -1.41829      0.49001      0.14000      0.19000
H      -1.85073     -1.06852      0.03504      0.07000     -0.12000      0.00000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[15]: IRIntensity=0.1579 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2215 AMU;ForceConstant=0.7061 mDyne/A;FreqValue=990.5177;Frequency=990.5177 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.03000      0.02000      0.00000
C       0.00000      1.45193     -0.81273     -0.01000      0.00000      0.05000
H       0.88998      1.62320     -1.41829      0.00000     -0.23001     -0.01000
H      -0.88998      1.62320     -1.41829      0.02000     -0.16000     -0.03000
H       0.00000      2.13703      0.03504     -0.01000      0.25000     -0.15001
C       1.25741     -0.72596     -0.81273      0.00000     -0.01000      0.05000
H       1.85073     -0.04086     -1.41829     -0.20001      0.11000     -0.01000
H       1.85073     -1.06852      0.03504      0.21000     -0.13000     -0.15001
H       0.96074     -1.58235     -1.41829     -0.13000      0.09000     -0.03000
C      -1.25741     -0.72596     -0.81273      0.01000      0.00000     -0.11000
H      -1.85073     -0.04086     -1.41829     -0.35000     -0.18001      0.05000
H      -0.96074     -1.58235     -1.41829     -0.33001     -0.21000      0.05000
H      -1.85073     -1.06852      0.03504      0.43000      0.25000      0.31000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[16]: IRIntensity=0.1579 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2215 AMU;ForceConstant=0.7061 mDyne/A;FreqValue=990.5177;Frequency=990.5177 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940     -0.02000      0.03000      0.00000
C       0.00000      1.45193     -0.81273      0.01000      0.01000      0.09000
H       0.88998      1.62320     -1.41829     -0.02000     -0.32000     -0.05000
H      -0.88998      1.62320     -1.41829      0.01000     -0.36001     -0.04000
H       0.00000      2.13703      0.03504      0.00000      0.43000     -0.27001
C       1.25741     -0.72596     -0.81273     -0.01000      0.00000     -0.09000
H       1.85073     -0.04086     -1.41829      0.29000     -0.14000      0.05000
H       1.85073     -1.06852      0.03504     -0.37000      0.21000      0.27001
H       0.96074     -1.58235     -1.41829      0.30001     -0.19000      0.04000
C      -1.25741     -0.72596     -0.81273      0.01000     -0.01000      0.00000
H      -1.85073     -0.04086     -1.41829      0.03000      0.03000      0.01000
H      -0.96074     -1.58235     -1.41829     -0.04000     -0.01000     -0.01000
H      -1.85073     -1.06852      0.03504      0.00000     -0.01000      0.00000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[17]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1828 AMU;ForceConstant=0.7072 mDyne/A;FreqValue=1007.3944;Frequency=1007.3944 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273     -0.07000      0.00000      0.00000
H       0.88998      1.62320     -1.41829      0.11000     -0.35000      0.15001
H      -0.88998      1.62320     -1.41829      0.11000      0.35000     -0.15001
H       0.00000      2.13703      0.03504      0.14000      0.00000      0.00000
C       1.25741     -0.72596     -0.81273      0.04000      0.06000      0.00000
H       1.85073     -0.04086     -1.41829      0.25000     -0.27001     -0.15001
H       1.85073     -1.06852      0.03504     -0.07000     -0.12000      0.00000
H       0.96074     -1.58235     -1.41829     -0.36001      0.08000      0.15001
C      -1.25741     -0.72596     -0.81273      0.04000     -0.06000      0.00000
H      -1.85073     -0.04086     -1.41829      0.25000      0.27001      0.15001
H      -0.96074     -1.58235     -1.41829     -0.36001     -0.08000     -0.15001
H      -1.85073     -1.06852      0.03504     -0.07000      0.12000      0.00000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[18]: IRIntensity=50.2721 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.0087 AMU;ForceConstant=1.5924 mDyne/A;FreqValue=1159.9810;Frequency=1159.9810 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.26000
C       0.00000      1.45193     -0.81273      0.00000      0.00000     -0.09000
H       0.88998      1.62320     -1.41829     -0.01000      0.34000      0.01000
H      -0.88998      1.62320     -1.41829      0.01000      0.34000      0.01000
H       0.00000      2.13703      0.03504      0.00000     -0.25000      0.13000
C       1.25741     -0.72596     -0.81273      0.00000      0.00000     -0.09000
H       1.85073     -0.04086     -1.41829      0.29000     -0.18001      0.01000
H       1.85073     -1.06852      0.03504     -0.21000      0.12000      0.13000
H       0.96074     -1.58235     -1.41829      0.30001     -0.16000      0.01000
C      -1.25741     -0.72596     -0.81273      0.00000      0.00000     -0.09000
H      -1.85073     -0.04086     -1.41829     -0.29000     -0.18001      0.01000
H      -0.96074     -1.58235     -1.41829     -0.30001     -0.16000      0.01000
H      -1.85073     -1.06852      0.03504      0.21000      0.12000      0.13000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000     -0.01000
14
Model[19]: IRIntensity=2.9305 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.8945 AMU;ForceConstant=2.6112 mDyne/A;FreqValue=1237.3892;Frequency=1237.3892 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940     -0.19000      0.32000      0.00000
C       0.00000      1.45193     -0.81273      0.04000     -0.11000      0.00000
H       0.88998      1.62320     -1.41829      0.03000      0.00000      0.05000
H      -0.88998      1.62320     -1.41829     -0.12000     -0.30001      0.17000
H       0.00000      2.13703      0.03504     -0.05000     -0.34000      0.20001
C       1.25741     -0.72596     -0.81273      0.07000     -0.09000      0.00000
H       1.85073     -0.04086     -1.41829     -0.02000     -0.03000     -0.05000
H       1.85073     -1.06852      0.03504      0.33001     -0.13000     -0.20001
H       0.96074     -1.58235     -1.41829      0.32000     -0.05000     -0.17000
C      -1.25741     -0.72596     -0.81273      0.04000     -0.07000      0.00000
H      -1.85073     -0.04086     -1.41829      0.22000      0.22000      0.12000
H      -0.96074     -1.58235     -1.41829     -0.30001     -0.08000     -0.12000
H      -1.85073     -1.06852      0.03504     -0.05000      0.09000      0.00000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[20]: IRIntensity=2.9305 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=2.8945 AMU;ForceConstant=2.6112 mDyne/A;FreqValue=1237.3892;Frequency=1237.3892 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.32000      0.19000      0.00000
C       0.00000      1.45193     -0.81273     -0.07000     -0.06000      0.00000
H       0.88998      1.62320     -1.41829      0.12000     -0.34000      0.17000
H      -0.88998      1.62320     -1.41829      0.03000      0.17000     -0.04000
H       0.00000      2.13703      0.03504      0.09000     -0.20001      0.12000
C       1.25741     -0.72596     -0.81273     -0.09000     -0.03000      0.00000
H       1.85073     -0.04086     -1.41829     -0.24000      0.27001      0.17000
H       1.85073     -1.06852      0.03504     -0.13000      0.18001      0.12000
H       0.96074     -1.58235     -1.41829      0.16000     -0.06000     -0.04000
C      -1.25741     -0.72596     -0.81273     -0.11000     -0.06000     -0.01000
H      -1.85073     -0.04086     -1.41829     -0.11000     -0.16000     -0.13000
H      -0.96074     -1.58235     -1.41829     -0.19000     -0.01000     -0.13000
H      -1.85073     -1.06852      0.03504     -0.34000     -0.20001     -0.24000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[21]: IRIntensity=2.8239 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2676 AMU;ForceConstant=1.3379 mDyne/A;FreqValue=1338.4453;Frequency=1338.4453 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000     -0.03000
C       0.00000      1.45193     -0.81273      0.00000     -0.07000      0.05000
H       0.88998      1.62320     -1.41829     -0.17000      0.25000     -0.14000
H      -0.88998      1.62320     -1.41829      0.17000      0.25000     -0.14000
H       0.00000      2.13703      0.03504      0.00000      0.25000     -0.20001
C       1.25741     -0.72596     -0.81273     -0.06000      0.04000      0.05000
H       1.85073     -0.04086     -1.41829      0.13000     -0.27001     -0.14000
H       1.85073     -1.06852      0.03504      0.22000     -0.12000     -0.20001
H       0.96074     -1.58235     -1.41829      0.30001      0.02000     -0.14000
C      -1.25741     -0.72596     -0.81273      0.06000      0.04000      0.05000
H      -1.85073     -0.04086     -1.41829     -0.13000     -0.27001     -0.14000
H      -0.96074     -1.58235     -1.41829     -0.30001      0.02000     -0.14000
H      -1.85073     -1.06852      0.03504     -0.22000     -0.12000     -0.20001
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[22]: IRIntensity=5.1009 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2277 AMU;ForceConstant=1.3463 mDyne/A;FreqValue=1364.2405;Frequency=1364.2405 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940     -0.02000      0.03000      0.00000
C       0.00000      1.45193     -0.81273      0.03000     -0.08000      0.02000
H       0.88998      1.62320     -1.41829     -0.11000      0.24000     -0.09000
H      -0.88998      1.62320     -1.41829      0.05000      0.36001      0.07000
H       0.00000      2.13703      0.03504     -0.19000      0.26000     -0.23001
C       1.25741     -0.72596     -0.81273      0.06000     -0.06000     -0.02000
H       1.85073     -0.04086     -1.41829     -0.16000      0.21000      0.09000
H       1.85073     -1.06852      0.03504     -0.13000      0.30001      0.23001
H       0.96074     -1.58235     -1.41829     -0.34000      0.14000     -0.07000
C      -1.25741     -0.72596     -0.81273      0.03000     -0.04000      0.00000
H      -1.85073     -0.04086     -1.41829     -0.13000     -0.02000      0.16000
H      -0.96074     -1.58235     -1.41829      0.08000      0.11000     -0.16000
H      -1.85073     -1.06852      0.03504     -0.19000      0.33001      0.00000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[23]: IRIntensity=5.1009 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.2277 AMU;ForceConstant=1.3463 mDyne/A;FreqValue=1364.2405;Frequency=1364.2405 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940     -0.03000     -0.02000      0.00000
C       0.00000      1.45193     -0.81273      0.04000      0.05000     -0.01000
H       0.88998      1.62320     -1.41829      0.00000     -0.28000     -0.13000
H      -0.88998      1.62320     -1.41829     -0.09000     -0.07000      0.15001
H       0.00000      2.13703      0.03504     -0.33001     -0.15001      0.13000
C       1.25741     -0.72596     -0.81273      0.06000      0.01000     -0.01000
H       1.85073     -0.04086     -1.41829     -0.24000      0.14000     -0.13000
H       1.85073     -1.06852      0.03504     -0.30001     -0.22000      0.13000
H       0.96074     -1.58235     -1.41829     -0.11000     -0.04000      0.15001
C      -1.25741     -0.72596     -0.81273      0.08000      0.05000      0.03000
H      -1.85073     -0.04086     -1.41829     -0.26000     -0.25000     -0.01000
H      -0.96074     -1.58235     -1.41829     -0.35000     -0.10000     -0.01000
H      -1.85073     -1.06852      0.03504     -0.26000     -0.15001     -0.26000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[24]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0611 AMU;ForceConstant=1.1795 mDyne/A;FreqValue=1373.5262;Frequency=1373.5262 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273     -0.04000      0.00000      0.00000
H       0.88998      1.62320     -1.41829      0.05000      0.22000      0.16000
H      -0.88998      1.62320     -1.41829      0.05000     -0.22000     -0.16000
H       0.00000      2.13703      0.03504      0.43000      0.00000      0.00000
C       1.25741     -0.72596     -0.81273      0.02000      0.03000      0.00000
H       1.85073     -0.04086     -1.41829     -0.21000      0.06000     -0.16000
H       1.85073     -1.06852      0.03504     -0.21000     -0.37000      0.00000
H       0.96074     -1.58235     -1.41829      0.16000     -0.15001      0.16000
C      -1.25741     -0.72596     -0.81273      0.02000     -0.03000      0.00000
H      -1.85073     -0.04086     -1.41829     -0.21000     -0.06000      0.16000
H      -0.96074     -1.58235     -1.41829      0.16000      0.15001     -0.16000
H      -1.85073     -1.06852      0.03504     -0.21000      0.37000      0.00000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[25]: IRIntensity=0.4611 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0805 AMU;ForceConstant=1.2017 mDyne/A;FreqValue=1373.9057;Frequency=1373.9057 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000     -0.01000
C       0.00000      1.45193     -0.81273      0.00000     -0.04000     -0.03000
H       0.88998      1.62320     -1.41829      0.19000      0.08000      0.29000
H      -0.88998      1.62320     -1.41829     -0.19000      0.08000      0.29000
H       0.00000      2.13703      0.03504      0.00000      0.21000     -0.19000
C       1.25741     -0.72596     -0.81273     -0.03000      0.02000     -0.03000
H       1.85073     -0.04086     -1.41829      0.17000      0.12000      0.29000
H       1.85073     -1.06852      0.03504      0.18001     -0.10000     -0.19000
H       0.96074     -1.58235     -1.41829     -0.02000     -0.20001      0.29000
C      -1.25741     -0.72596     -0.81273      0.03000      0.02000     -0.03000
H      -1.85073     -0.04086     -1.41829     -0.17000      0.12000      0.29000
H      -0.96074     -1.58235     -1.41829      0.02000     -0.20001      0.29000
H      -1.85073     -1.06852      0.03504     -0.18001     -0.10000     -0.19000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[26]: IRIntensity=0.1639 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1203 AMU;ForceConstant=1.2469 mDyne/A;FreqValue=1374.4389;Frequency=1374.4389 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940     -0.02000      0.03000      0.00000
C       0.00000      1.45193     -0.81273     -0.02000     -0.04000      0.04000
H       0.88998      1.62320     -1.41829     -0.20001      0.27001     -0.18001
H      -0.88998      1.62320     -1.41829      0.23001      0.04000     -0.32000
H       0.00000      2.13703      0.03504      0.20001      0.03000     -0.02000
C       1.25741     -0.72596     -0.81273      0.05000     -0.01000     -0.04000
H       1.85073     -0.04086     -1.41829     -0.14000      0.31000      0.18001
H       1.85073     -1.06852      0.03504     -0.12000     -0.16000      0.02000
H       0.96074     -1.58235     -1.41829     -0.15001     -0.18001      0.32000
C      -1.25741     -0.72596     -0.81273     -0.02000      0.03000      0.00000
H      -1.85073     -0.04086     -1.41829      0.22000      0.08000     -0.14000
H      -0.96074     -1.58235     -1.41829     -0.18001     -0.15001      0.14000
H      -1.85073     -1.06852      0.03504      0.20001     -0.34000      0.00000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[27]: IRIntensity=0.1639 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1203 AMU;ForceConstant=1.2469 mDyne/A;FreqValue=1374.4389;Frequency=1374.4389 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.03000      0.02000      0.00000
C       0.00000      1.45193     -0.81273      0.03000     -0.02000      0.03000
H       0.88998      1.62320     -1.41829     -0.15001     -0.11000     -0.26000
H      -0.88998      1.62320     -1.41829      0.09000      0.29000     -0.03000
H       0.00000      2.13703      0.03504     -0.34000      0.02000     -0.01000
C       1.25741     -0.72596     -0.81273     -0.01000      0.04000      0.03000
H       1.85073     -0.04086     -1.41829     -0.17000     -0.08000     -0.26000
H       1.85073     -1.06852      0.03504     -0.16000     -0.31000     -0.01000
H       0.96074     -1.58235     -1.41829      0.30001     -0.06000     -0.03000
C      -1.25741     -0.72596     -0.81273     -0.04000     -0.02000     -0.05000
H      -1.85073     -0.04086     -1.41829      0.04000      0.31000      0.29000
H      -0.96074     -1.58235     -1.41829      0.28000     -0.12000      0.29000
H      -1.85073     -1.06852      0.03504      0.03000      0.02000      0.02000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[28]: IRIntensity=0.0793 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0840 AMU;ForceConstant=1.2193 mDyne/A;FreqValue=1381.6887;Frequency=1381.6887 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273     -0.02000     -0.04000     -0.03000
H       0.88998      1.62320     -1.41829      0.21000      0.19000      0.36001
H      -0.88998      1.62320     -1.41829     -0.17000      0.04000      0.24000
H       0.00000      2.13703      0.03504      0.15001      0.21000     -0.20001
C       1.25741     -0.72596     -0.81273      0.04000     -0.01000      0.03000
H       1.85073     -0.04086     -1.41829     -0.27001     -0.08000     -0.36001
H       1.85073     -1.06852      0.03504     -0.26000     -0.03000      0.20001
H       0.96074     -1.58235     -1.41829      0.05000      0.17000     -0.24000
C      -1.25741     -0.72596     -0.81273     -0.02000      0.03000      0.00000
H      -1.85073     -0.04086     -1.41829      0.15001      0.05000     -0.12000
H      -0.96074     -1.58235     -1.41829     -0.12000     -0.11000      0.12000
H      -1.85073     -1.06852      0.03504      0.15001     -0.27001      0.00000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[29]: IRIntensity=0.0793 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0840 AMU;ForceConstant=1.2193 mDyne/A;FreqValue=1381.6887;Frequency=1381.6887 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273     -0.03000      0.02000      0.02000
H       0.88998      1.62320     -1.41829     -0.08000      0.07000     -0.07000
H      -0.88998      1.62320     -1.41829      0.14000     -0.20001     -0.28000
H       0.00000      2.13703      0.03504      0.27001     -0.12000      0.12000
C       1.25741     -0.72596     -0.81273      0.01000     -0.04000      0.02000
H       1.85073     -0.04086     -1.41829      0.02000     -0.10000     -0.07000
H       1.85073     -1.06852      0.03504      0.03000      0.29000      0.12000
H       0.96074     -1.58235     -1.41829     -0.10000      0.22000     -0.28000
C      -1.25741     -0.72596     -0.81273      0.04000      0.02000     -0.04000
H      -1.85073     -0.04086     -1.41829     -0.23001      0.12000      0.35000
H      -0.96074     -1.58235     -1.41829     -0.01000     -0.26000      0.35000
H      -1.85073     -1.06852      0.03504     -0.21000     -0.12000     -0.23001
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[30]: IRIntensity=2.1241 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1009 AMU;ForceConstant=6.3638 mDyne/A;FreqValue=3132.3431;Frequency=3132.3431 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273     -0.07000      0.00000      0.01000
H       0.88998      1.62320     -1.41829      0.45000      0.10000     -0.32000
H      -0.88998      1.62320     -1.41829      0.37000     -0.08000      0.27001
H       0.00000      2.13703      0.03504     -0.03000     -0.03000     -0.04000
C       1.25741     -0.72596     -0.81273     -0.02000     -0.05000      0.02000
H       1.85073     -0.04086     -1.41829      0.28000      0.30001     -0.28000
H       1.85073     -1.06852      0.03504     -0.08000      0.02000     -0.10000
H       0.96074     -1.58235     -1.41829      0.07000      0.20001      0.16000
C      -1.25741     -0.72596     -0.81273      0.00000      0.02000     -0.03000
H      -1.85073     -0.04086     -1.41829      0.17000     -0.18001      0.16000
H      -0.96074     -1.58235     -1.41829     -0.01000      0.03000      0.01000
H      -1.85073     -1.06852      0.03504     -0.11000     -0.05000      0.14000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[31]: IRIntensity=2.1241 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.1009 AMU;ForceConstant=6.3638 mDyne/A;FreqValue=3132.3431;Frequency=3132.3431 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273      0.02000      0.01000      0.03000
H       0.88998      1.62320     -1.41829      0.02000      0.01000      0.00000
H      -0.88998      1.62320     -1.41829     -0.25000      0.06000     -0.17000
H       0.00000      2.13703      0.03504      0.01000     -0.12000     -0.14000
C       1.25741     -0.72596     -0.81273     -0.03000     -0.04000     -0.02000
H       1.85073     -0.04086     -1.41829      0.13000      0.15001     -0.15001
H       1.85073     -1.06852      0.03504      0.07000     -0.06000      0.11000
H       0.96074     -1.58235     -1.41829      0.12000      0.39000      0.28000
C      -1.25741     -0.72596     -0.81273      0.04000     -0.06000     -0.01000
H      -1.85073     -0.04086     -1.41829     -0.26000      0.29000     -0.28000
H      -0.96074     -1.58235     -1.41829     -0.14000      0.43000      0.32000
H      -1.85073     -1.06852      0.03504     -0.01000     -0.04000      0.04000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[32]: IRIntensity=10.4279 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0993 AMU;ForceConstant=6.3871 mDyne/A;FreqValue=3140.2521;Frequency=3140.2521 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273      0.00000     -0.01000     -0.05000
H       0.88998      1.62320     -1.41829     -0.24000     -0.05000      0.14000
H      -0.88998      1.62320     -1.41829      0.24000     -0.05000      0.14000
H       0.00000      2.13703      0.03504      0.00000      0.26000      0.32000
C       1.25741     -0.72596     -0.81273     -0.01000      0.01000     -0.05000
H       1.85073     -0.04086     -1.41829     -0.17000     -0.18001      0.14000
H       1.85073     -1.06852      0.03504      0.23001     -0.13000      0.32000
H       0.96074     -1.58235     -1.41829      0.07000      0.23001      0.14000
C      -1.25741     -0.72596     -0.81273      0.01000      0.01000     -0.05000
H      -1.85073     -0.04086     -1.41829      0.17000     -0.18001      0.14000
H      -0.96074     -1.58235     -1.41829     -0.07000      0.23001      0.14000
H      -1.85073     -1.06852      0.03504     -0.23001     -0.13000      0.32000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[33]: IRIntensity=2.7092 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0984 AMU;ForceConstant=6.4115 mDyne/A;FreqValue=3147.5940;Frequency=3147.5940 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273     -0.02000      0.02000      0.05000
H       0.88998      1.62320     -1.41829      0.30001      0.06000     -0.18001
H      -0.88998      1.62320     -1.41829     -0.09000      0.02000     -0.04000
H       0.00000      2.13703      0.03504     -0.01000     -0.32000     -0.39000
C       1.25741     -0.72596     -0.81273     -0.01000      0.02000     -0.06000
H       1.85073     -0.04086     -1.41829     -0.20001     -0.22000      0.17000
H       1.85073     -1.06852      0.03504      0.33001     -0.18001      0.46001
H       0.96074     -1.58235     -1.41829      0.05000      0.17000      0.08000
C      -1.25741     -0.72596     -0.81273     -0.02000      0.02000      0.01000
H      -1.85073     -0.04086     -1.41829      0.08000     -0.10000      0.10000
H      -0.96074     -1.58235     -1.41829      0.07000     -0.19000     -0.14000
H      -1.85073     -1.06852      0.03504      0.04000      0.04000     -0.07000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[34]: IRIntensity=2.7092 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0984 AMU;ForceConstant=6.4115 mDyne/A;FreqValue=3147.5940;Frequency=3147.5940 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273      0.02000      0.01000      0.04000
H       0.88998      1.62320     -1.41829      0.02000      0.01000      0.01000
H      -0.88998      1.62320     -1.41829     -0.28000      0.06000     -0.18001
H       0.00000      2.13703      0.03504      0.01000     -0.25000     -0.31000
C       1.25741     -0.72596     -0.81273      0.02000      0.02000      0.02000
H       1.85073     -0.04086     -1.41829     -0.04000     -0.05000      0.06000
H       1.85073     -1.06852      0.03504     -0.12000      0.08000     -0.18001
H       0.96074     -1.58235     -1.41829     -0.08000     -0.24000     -0.16000
C      -1.25741     -0.72596     -0.81273      0.02000      0.02000     -0.06000
H      -1.85073     -0.04086     -1.41829      0.18001     -0.20001      0.15001
H      -0.96074     -1.58235     -1.41829     -0.07000      0.22000      0.12000
H      -1.85073     -1.06852      0.03504     -0.35000     -0.20001      0.49001
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[35]: IRIntensity=0.0000 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0970 AMU;ForceConstant=6.4122 mDyne/A;FreqValue=3149.6669;Frequency=3149.6669 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273      0.05000      0.00000      0.00000
H       0.88998      1.62320     -1.41829     -0.33001     -0.06000      0.24000
H      -0.88998      1.62320     -1.41829     -0.33001      0.06000     -0.24000
H       0.00000      2.13703      0.03504      0.02000      0.00000      0.00000
C       1.25741     -0.72596     -0.81273     -0.03000     -0.05000      0.00000
H       1.85073     -0.04086     -1.41829      0.22000      0.25000     -0.24000
H       1.85073     -1.06852      0.03504     -0.01000     -0.02000      0.00000
H       0.96074     -1.58235     -1.41829      0.11000      0.31000      0.24000
C      -1.25741     -0.72596     -0.81273     -0.03000      0.05000      0.00000
H      -1.85073     -0.04086     -1.41829      0.22000     -0.25000      0.24000
H      -0.96074     -1.58235     -1.41829      0.11000     -0.31000     -0.24000
H      -1.85073     -1.06852      0.03504     -0.01000      0.02000      0.00000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[36]: IRIntensity=0.0021 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0284 AMU;ForceConstant=6.2226 mDyne/A;FreqValue=3204.7020;Frequency=3204.7020 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273      0.00000      0.02000      0.00000
H       0.88998      1.62320     -1.41829     -0.24000     -0.04000      0.17000
H      -0.88998      1.62320     -1.41829      0.24000     -0.04000      0.17000
H       0.00000      2.13703      0.03504      0.00000     -0.24000     -0.31000
C       1.25741     -0.72596     -0.81273      0.02000     -0.01000      0.00000
H       1.85073     -0.04086     -1.41829     -0.16000     -0.19000      0.17000
H       1.85073     -1.06852      0.03504     -0.21000      0.12000     -0.31000
H       0.96074     -1.58235     -1.41829      0.09000      0.23001      0.17000
C      -1.25741     -0.72596     -0.81273     -0.02000     -0.01000      0.00000
H      -1.85073     -0.04086     -1.41829      0.16000     -0.19000      0.17000
H      -0.96074     -1.58235     -1.41829     -0.09000      0.23001      0.17000
H      -1.85073     -1.06852      0.03504      0.21000      0.12000     -0.31000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[37]: IRIntensity=0.9184 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0274 AMU;ForceConstant=6.2647 mDyne/A;FreqValue=3216.9709;Frequency=3216.9709 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273      0.00000     -0.03000      0.01000
H       0.88998      1.62320     -1.41829      0.36001      0.05000     -0.24000
H      -0.88998      1.62320     -1.41829     -0.31000      0.05000     -0.21000
H       0.00000      2.13703      0.03504      0.00000      0.24000      0.32000
C       1.25741     -0.72596     -0.81273      0.03000     -0.01000     -0.01000
H       1.85073     -0.04086     -1.41829     -0.23001     -0.29000      0.24000
H       1.85073     -1.06852      0.03504     -0.21000      0.12000     -0.32000
H       0.96074     -1.58235     -1.41829      0.12000      0.29000      0.21000
C      -1.25741     -0.72596     -0.81273      0.00000      0.01000      0.00000
H      -1.85073     -0.04086     -1.41829      0.03000     -0.04000      0.03000
H      -0.96074     -1.58235     -1.41829      0.02000     -0.05000     -0.03000
H      -1.85073     -1.06852      0.03504      0.00000      0.00000      0.00000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
14
Model[38]: IRIntensity=0.9184 KM/Mole;PATH=Calculation 1;FrequenciesFrequencies;ReducedMass=1.0274 AMU;ForceConstant=6.2647 mDyne/A;FreqValue=3216.9709;Frequency=3216.9709 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C       0.00000      0.00000     -0.29940      0.00000      0.00000      0.00000
C       0.00000      1.45193     -0.81273      0.01000     -0.02000      0.01000
H       0.88998      1.62320     -1.41829      0.15001      0.02000     -0.10000
H      -0.88998      1.62320     -1.41829     -0.24000      0.03000     -0.16000
H       0.00000      2.13703      0.03504      0.00000      0.14000      0.19000
C       1.25741     -0.72596     -0.81273     -0.01000      0.01000      0.01000
H       1.85073     -0.04086     -1.41829      0.10000      0.12000     -0.10000
H       1.85073     -1.06852      0.03504      0.12000     -0.07000      0.19000
H       0.96074     -1.58235     -1.41829     -0.09000     -0.22000     -0.16000
C      -1.25741     -0.72596     -0.81273     -0.03000     -0.02000     -0.01000
H      -1.85073     -0.04086     -1.41829      0.24000     -0.31000      0.26000
H      -0.96074     -1.58235     -1.41829     -0.14000      0.37000      0.26000
H      -1.85073     -1.06852      0.03504      0.24000      0.14000     -0.37000
Cl      0.00000      0.00000      1.46060      0.00000      0.00000      0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="methyl C-H asymmetric stretch(~2980 cm-1)" peakShape="broad" model="2cl.35" xMax="3030" xMin="2930"    />
<PeakData id="2" title="methyl C-H symmetric stretch (~2820 cm-1)" peakShape="broad" model="2cl.38" xMax="2920" xMin="2820"    />
<PeakData id="3" title="C-Cl stretch (~560 cm-1)" peakShape="broad" model="2cl.8" xMax="610" xMin="510"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1
##YFACTOR= 9.999000E-07
##FIRSTX= 3.897228E+03
##FIRSTY= 8.736692E-01
##LASTX= 3.377342E+02
##NPOINTS= 2637
##MINY= 10.000000E-05
##MAXY= 1
##XYDATA= (X++(Y..Y))
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337.7342E80733  $$checkpoint
##END=  $$ end of t-butyl chloride
##END= $$ end of file