##TITLE=Methane, dichloro-
##JCAMP-DX=4.24
##DATA TYPE=INFRARED SPECTRUM
##CLASS=COBLENTZ
##ORIGIN=DOW CHEMICAL COMPANY
##OWNER= PUBLIC DOMAIN
##NAMES=dichloromethane, METHYLENE CHLORIDE
##CAS REGISTRY NO=75-09-2
##MOLFORM=CH2Cl2
##SPECTROMETER/DATA SYSTEM=DOW KBr FOREPRISM-GRATING
##INSTRUMENT PARAMETERS=GRATING CHANGED AT 5.0, 7.5, 15.0 MICRON
##STATE=GAS (100 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg)
##PATH LENGTH=5 CM
$$ SPECTRAL CONTAMINATION DUE TO Cl2C=CCl2 AROUND 915 CM^-^1
##SAMPLING PROCEDURE=TRANSMISSION
##RESOLUTION=2
##$MODELS=
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<ModelData>
CH2Cl2
RLDSViewer          3D                             0

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.7926 C   0  0  0  0  0  0  0  0  0  1
    0.8900    0.0000    1.4219 H   0  0  0  0  0  0  0  0  0  2
    0.0000    1.4370   -0.2235 Cl  0  0  0  0  0  0  0  0  0  3
   -0.8900    0.0000    1.4219 H   0  0  0  0  0  0  0  0  0  4
    0.0000   -1.4370   -0.2235 Cl  0  0  0  0  0  0  0  0  0  5
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
M  END
</ModelData>
5
Model[1]: Convg=0.2016D-08;-V/T=2.0004;Energy=NaN;Range=M.O.s;E(RHF)=-957.984015823 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
H    -0.51383    0.88998   -0.36333
Cl   -0.82967   -1.43703   -0.58667
5
Model[2]: Convg=0.2016D-08;-V/T=2.0004;Energy=-957.9841;Range=M.O.s;E(RHF)=-957.984015823 A.U.;PATH=Calculation 1;Standard
C     0.00000    0.00000    0.79262
H     0.88998    0.00000    1.42193
Cl    0.00000    1.43703   -0.22352
H    -0.88998    0.00000    1.42193
Cl    0.00000   -1.43703   -0.22352
5
Model[3]: IRIntensity=0.8549 KM/Mole;ReducedMass=19.4874 AMU;ForceConstant=1.2400 mDyne/A;Frequency=328.6293 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.79262    0.00000    0.00000   -0.42000
H     0.88998    0.00000    1.42193   -0.01000    0.00000   -0.41000
Cl    0.00000    1.43703   -0.22352    0.00000    0.49000    0.08000
H    -0.88998    0.00000    1.42193    0.01000    0.00000   -0.41000
Cl    0.00000   -1.43703   -0.22352    0.00000   -0.49000    0.08000
5
Model[4]: IRIntensity=22.3831 KM/Mole;ReducedMass=7.1242 AMU;ForceConstant=2.6393 mDyne/A;Frequency=792.9600 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.79262    0.00000    0.00000    0.61000
H     0.88998    0.00000    1.42193    0.06000    0.00000    0.53000
Cl    0.00000    1.43703   -0.22352    0.00000    0.12000   -0.12000
H    -0.88998    0.00000    1.42193   -0.06000    0.00000    0.53000
Cl    0.00000   -1.43703   -0.22352    0.00000   -0.12000   -0.12000
5
Model[5]: IRIntensity=135.9554 KM/Mole;ReducedMass=6.9784 AMU;ForceConstant=2.9811 mDyne/A;Frequency=851.5017 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.79262    0.00000    0.63000    0.00000
H     0.88998    0.00000    1.42193    0.00000    0.53000    0.00000
Cl    0.00000    1.43703   -0.22352    0.00000   -0.12000    0.09000
H    -0.88998    0.00000    1.42193    0.00000    0.53000    0.00000
Cl    0.00000   -1.43703   -0.22352    0.00000   -0.12000   -0.09000
5
Model[6]: IRIntensity=0.8961 KM/Mole;ReducedMass=1.3466 AMU;ForceConstant=0.8771 mDyne/A;Frequency=1051.4636 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.79262    0.17000    0.00000    0.00000
H     0.88998    0.00000    1.42193   -0.27000    0.00000    0.64000
Cl    0.00000    1.43703   -0.22352   -0.02000    0.00000    0.00000
H    -0.88998    0.00000    1.42193   -0.27000    0.00000   -0.64000
Cl    0.00000   -1.43703   -0.22352   -0.02000    0.00000    0.00000
5
Model[7]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.0186 AMU;ForceConstant=1.0551 mDyne/A;Frequency=1325.9201 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.79262    0.00000    0.00000    0.00000
H     0.88998    0.00000    1.42193    0.00000    0.71000    0.00000
Cl    0.00000    1.43703   -0.22352    0.01000    0.00000    0.00000
H    -0.88998    0.00000    1.42193    0.00000   -0.71000    0.00000
Cl    0.00000   -1.43703   -0.22352   -0.01000    0.00000    0.00000
5
Model[8]: IRIntensity=70.1871 KM/Mole;ReducedMass=1.1462 AMU;ForceConstant=1.4791 mDyne/A;Frequency=1479.9284 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.79262    0.00000   -0.11000    0.00000
H     0.88998    0.00000    1.42193    0.00000    0.70000    0.00000
Cl    0.00000    1.43703   -0.22352    0.00000    0.00000    0.01000
H    -0.88998    0.00000    1.42193    0.00000    0.70000    0.00000
Cl    0.00000   -1.43703   -0.22352    0.00000    0.00000   -0.01000
5
Model[9]: IRIntensity=0.9042 KM/Mole;ReducedMass=1.0790 AMU;ForceConstant=1.7283 mDyne/A;Frequency=1648.8226 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.79262    0.00000    0.00000   -0.08000
H     0.88998    0.00000    1.42193   -0.42000    0.00000    0.56000
Cl    0.00000    1.43703   -0.22352    0.00000    0.00000    0.00000
H    -0.88998    0.00000    1.42193    0.42000    0.00000    0.56000
Cl    0.00000   -1.43703   -0.22352    0.00000    0.00000    0.00000
5
Model[10]: IRIntensity=15.1988 KM/Mole;ReducedMass=1.0560 AMU;ForceConstant=6.3458 mDyne/A;Frequency=3193.6506 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.79262    0.00000    0.00000   -0.07000
H     0.88998    0.00000    1.42193    0.59000    0.00000    0.39000
Cl    0.00000    1.43703   -0.22352    0.00000    0.00000    0.00000
H    -0.88998    0.00000    1.42193   -0.59000    0.00000    0.39000
Cl    0.00000   -1.43703   -0.22352    0.00000    0.00000    0.00000
5
Model[11]: IRIntensity=1.4436 KM/Mole;ReducedMass=1.1167 AMU;ForceConstant=6.9841 mDyne/A;Frequency=3258.0311 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.79262    0.10000    0.00000    0.00000
H     0.88998    0.00000    1.42193   -0.58000    0.00000   -0.40000
Cl    0.00000    1.43703   -0.22352    0.00000    0.00000    0.00000
H    -0.88998    0.00000    1.42193   -0.58000    0.00000    0.40000
Cl    0.00000   -1.43703   -0.22352    0.00000    0.00000    0.00000

</ModelData>
</Models>
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##END=