##TITLE= Chloroform
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##ORIGIN= Department of Chemistry, UWI, Mona, Jamaica
##OWNER= public domain
##LONGDATE= 2007/10/17 19:21:58.0937 -0500 $$ export date from JSpecView
##$MODELS=
<Models>
<ModelData>
CHCl3
RLDSViewer          3D                             0

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.4971 C   0  0  0  0  0  0  0  0  0  1
    0.0000    0.0000    1.5871 H   0  0  0  0  0  0  0  0  0  2
    0.0000    1.6593   -0.0896 Cl  0  0  0  0  0  0  0  0  0  3
   -1.4370   -0.8297   -0.0896 Cl  0  0  0  0  0  0  0  0  0  4
    1.4370   -0.8297   -0.0896 Cl  0  0  0  0  0  0  0  0  0  5
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  1  4  1  0  0  0
M  END
</ModelData>
5
Model[1]: Convg=0.7033D-08;-V/T=2.0004;Energy=NaN;Range=M.O.s;E(RHF)=-1416.86840659 A.U.;PATH=Calculation 1;Input
C     0.00000    0.00000    0.00000
H     0.00000    0.00000    1.09000
Cl    1.65934    0.00000   -0.58667
Cl   -0.82967    1.43703   -0.58667
Cl   -0.82967   -1.43703   -0.58667
5
Model[2]: Convg=0.7033D-08;-V/T=2.0004;Energy=-1416.8685;Range=M.O.s;E(RHF)=-1416.86840659 A.U.;PATH=Calculation 1;Standard
C     0.00000    0.00000    0.49707
H     0.00000    0.00000    1.58707
Cl    0.00000    1.65934   -0.08960
Cl   -1.43703   -0.82967   -0.08960
Cl    1.43703   -0.82967   -0.08960
5
Model[3]: IRIntensity=0.3557 KM/Mole;ReducedMass=26.2449 AMU;ForceConstant=1.3644 mDyne/A;Frequency=297.0416 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.49707   -0.31000    0.00000    0.00000
H     0.00000    0.00000    1.58707   -0.44000    0.00000    0.00000
Cl    0.00000    1.65934   -0.08960    0.52000    0.00000    0.00000
Cl   -1.43703   -0.82967   -0.08960   -0.20000   -0.42000    0.03000
Cl    1.43703   -0.82967   -0.08960   -0.20000    0.42000   -0.03000
5
Model[4]: IRIntensity=0.3557 KM/Mole;ReducedMass=26.2449 AMU;ForceConstant=1.3644 mDyne/A;Frequency=297.0416 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.49707    0.00000    0.31000    0.00000
H     0.00000    0.00000    1.58707    0.00000    0.44000    0.00000
Cl    0.00000    1.65934   -0.08960    0.00000    0.44000    0.03000
Cl   -1.43703   -0.82967   -0.08960    0.42000   -0.28000   -0.02000
Cl    1.43703   -0.82967   -0.08960   -0.42000   -0.28000   -0.02000
5
Model[5]: IRIntensity=0.8827 KM/Mole;ReducedMass=20.8013 AMU;ForceConstant=2.0780 mDyne/A;Frequency=411.7711 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.49707    0.00000    0.00000   -0.49000
H     0.00000    0.00000    1.58707    0.00000    0.00000   -0.50000
Cl    0.00000    1.65934   -0.08960    0.00000    0.41000    0.06000
Cl   -1.43703   -0.82967   -0.08960   -0.35000   -0.20000    0.06000
Cl    1.43703   -0.82967   -0.08960    0.35000   -0.20000    0.06000
5
Model[6]: IRIntensity=11.7197 KM/Mole;ReducedMass=8.0233 AMU;ForceConstant=2.6203 mDyne/A;Frequency=744.5117 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.49707    0.00000    0.00000    0.67000
H     0.00000    0.00000    1.58707    0.00000    0.00000    0.70000
Cl    0.00000    1.65934   -0.08960    0.00000    0.11000   -0.08000
Cl   -1.43703   -0.82967   -0.08960   -0.10000   -0.06000   -0.08000
Cl    1.43703   -0.82967   -0.08960    0.10000   -0.06000   -0.08000
5
Model[7]: IRIntensity=150.8250 KM/Mole;ReducedMass=7.7939 AMU;ForceConstant=3.4807 mDyne/A;Frequency=870.6255 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.49707    0.00000    0.70000    0.00000
H     0.00000    0.00000    1.58707    0.00000    0.69000    0.00000
Cl    0.00000    1.65934   -0.08960    0.00000   -0.15000    0.07000
Cl   -1.43703   -0.82967   -0.08960   -0.06000   -0.05000   -0.03000
Cl    1.43703   -0.82967   -0.08960    0.06000   -0.05000   -0.03000
5
Model[8]: IRIntensity=150.8250 KM/Mole;ReducedMass=7.7939 AMU;ForceConstant=3.4807 mDyne/A;Frequency=870.6255 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.49707    0.70000    0.00000    0.00000
H     0.00000    0.00000    1.58707    0.69000    0.00000    0.00000
Cl    0.00000    1.65934   -0.08960   -0.02000    0.00000    0.00000
Cl   -1.43703   -0.82967   -0.08960   -0.12000   -0.06000   -0.06000
Cl    1.43703   -0.82967   -0.08960   -0.12000    0.06000    0.06000
5
Model[9]: IRIntensity=40.5189 KM/Mole;ReducedMass=1.1034 AMU;ForceConstant=1.3066 mDyne/A;Frequency=1417.6560 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.49707    0.00000   -0.09000    0.00000
H     0.00000    0.00000    1.58707    0.00000    1.00000    0.00000
Cl    0.00000    1.65934   -0.08960    0.00000    0.00000    0.01000
Cl   -1.43703   -0.82967   -0.08960    0.00000    0.00000   -0.01000
Cl    1.43703   -0.82967   -0.08960    0.00000    0.00000   -0.01000
5
Model[10]: IRIntensity=40.5189 KM/Mole;ReducedMass=1.1034 AMU;ForceConstant=1.3066 mDyne/A;Frequency=1417.6560 cm^-1;FrequencyLabel=E;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.49707   -0.09000    0.00000    0.00000
H     0.00000    0.00000    1.58707    1.00000    0.00000    0.00000
Cl    0.00000    1.65934   -0.08960    0.00000    0.00000    0.00000
Cl   -1.43703   -0.82967   -0.08960    0.00000    0.00000   -0.01000
Cl    1.43703   -0.82967   -0.08960    0.00000    0.00000    0.01000
5
Model[11]: IRIntensity=0.0972 KM/Mole;ReducedMass=1.0897 AMU;ForceConstant=6.7234 mDyne/A;Frequency=3236.0024 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.49707    0.00000    0.00000   -0.09000
H     0.00000    0.00000    1.58707    0.00000    0.00000    1.00000
Cl    0.00000    1.65934   -0.08960    0.00000    0.00000    0.00000
Cl   -1.43703   -0.82967   -0.08960    0.00000    0.00000    0.00000
Cl    1.43703   -0.82967   -0.08960    0.00000    0.00000    0.00000
</ModelData>
</Models>
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##END=