##TITLE= Compound file, contains several data records
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=4
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE=dichloromethane
##JCAMP-DX=4.24
##DATA TYPE=INFRARED SPECTRUM
##CLASS=COBLENTZ
##BLOCK ID=1
##ORIGIN=Department of Chemistry, UWI, Jamaica
##OWNER= PUBLIC DOMAIN
##NAMES=dichloromethane
##MOLFORM=CH2Cl2
##SPECTROMETER/DATA SYSTEM=PERKIN ELMER
##$MODELS=
<Models>
<ModelData id="ch2cl2" type="MOL">
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>
<ModelData id="1" type="XYZVIB" baseModel="ch2cl2" vibrationScale=".2">
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>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="B1-asymm stretch of CH group (~3062 cm-1)" peakShape="broad" model="1.11" xMax="3090" xMin="3035"    />
<PeakData id="2" title="A1-symm stretch of CH group (~2984 cm-1)" peakShape="broad" model="1.10" xMax="3010" xMin="2950"    />
<PeakData id="3" title="A1- H-C-H scissors (~1276 cm-1)" peakShape="broad" model="1.9" xMax="1290" xMin="1270"    />
<PeakData id="4" title="B2- H-C-H wagging (~1260 cm-1)" peakShape="broad" model="1.8" xMax="1270" xMin="1250"    />
<PeakData id="5" title="B2-asymm stretch of CCl group (~745 cm-1)" peakShape="broad" model="1.5" xMax="780" xMin="730"    />
<PeakData id="6" title="A1-symm stretch of CCl group (~707 cm-1)" peakShape="broad" model="1.4" xMax="730" xMin="670"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=TRANSMITTANCE
##XFACTOR=1.0000000000
##YFACTOR=0.0000305737
##FIRSTX=601.35095215
##LASTX=3893.25878906
##FIRSTY=0.56875855
##NPOINTS=4873
##XYDATA=(X++(Y..Y))
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##END=  $$ end of CH2Cl2
##TITLE= deuterated dichloromethane
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=2
##ORIGIN=Department of Chemistry, UWI, Jamaica
##OWNER= PUBLIC DOMAIN
##LONGDATE= 2012/02/22 10:53:05.0243 -0500 $$ export date from JSpecView
##SPECTROMETER/DATASYSTEM= from scan
##NAMES= deuterated - dichloromethane
##MOLFORM=CD2Cl2
##SPECTROMETER/DATA SYSTEM=PERKIN ELMER
##$MODELS=
<Models>
<ModelData id="cd2cl2" type="MOL">
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>
<ModelData id="D2" type="XYZVIB" baseModel="cd2cl2" vibrationScale=".2">
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>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="B1-asymm stretch of CD group (~2304 cm-1)" peakShape="broad" model="D2.11" xMax="2320" xMin="2280"    />
<PeakData id="2" title="A1-symm stretch of CD group (~2198 cm-1)" peakShape="broad" model="D2.10" xMax="2220" xMin="2180"    />
<PeakData id="3" title="B2- H-C-D wagging (~1000 cm-1)" peakShape="broad" model="D2.8" xMax="1015" xMin="985"    />
<PeakData id="4" title="A1- H-C-D scissors (~955 cm-1)" peakShape="broad" model="D2.9" xMax="975" xMin="935"    />
<PeakData id="5" title="B2-asymm stretch of CCl group (~714 cm-1)" peakShape="broad" model="D2.5" xMax="735" xMin="695"    />
<PeakData id="6" title="A1-symm stretch of CCl group (~680 cm-1)" peakShape="broad" model="D2.4" xMax="695" xMin="665"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR=1.0000000000
##YFACTOR=0.0000294938
##FIRSTX=408.85986328
##LASTX=3992.00000000
##FIRSTY=0.75159997
##NPOINTS= 393
##XYDATA= (X++(Y..Y))
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1414.3C0570J84J26R5Q2N1K9rn3o3q5o2J9K0K6K5N6TK3J7r1j28p6m4k3%Yjn6Tl94m25
1743.4B9813K96M83L33K61J46N4M3K9K8K6K5K6K3KT%Vjkj7k7l5m3m9n7l7K1J4j2j6
2035.9C1329j3Tj6j3KOJ5K3Kj3o1j28Uk52q26p60L36TM66M70J58R1J5j9m2o4o26j280
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2648.3C1571N%S2PRK9N6TN8N7N5N7J9TK%Uj2j6k0j9k7l9o5j28j22j00q9%Xo6r3j13
3087.1C1091j27j15j05q9o5n9l6l8l2VNRK4K9TK7K2J8nl5l6l8p4k75k50K17K21J94
3361.3C0411J95J41J26O5L8L3K9UK4J7J5%Xnrj4j6Uj5j1o%Xj3j0j5j4j3j4qnOJ6UJ4
3781.8C1020J0Pj5j3j6j3Tj5KPJ1J5TJ6J9K3K5K8K9VK8
3992C1257
##END= $$ end of CD2Cl2
##TITLE= chloroform $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=INFRARED SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=3
##ORIGIN= Department of Chemistry, UWI, Mona, Jamaica
##OWNER= public domain
##LONGDATE= 2007/10/17 19:21:58.0937 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= PERKIN-ELMER 1000 FT-IR
##$MODELS=
<Models>
<ModelData id="chcl3" type="MOL">
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>
<ModelData id="2" type="XYZVIB" baseModel="chcl3" vibrationScale=".2">
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>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="B1-asymm stretch of aromatic CH group (~3020 cm-1)" peakShape="broad" model="2.11" xMax="3025" xMin="3000"    />
<PeakData id="2" title="A1-symm stretch of aromatic CH group (~2990 cm-1)" peakShape="broad" model="2.10" xMax="3000" xMin="2980"    />
<PeakData id="3" title="symm stretch of CH group (~1276 cm-1)" peakShape="broad" model="2.9" xMax="1290" xMin="1270"    />
<PeakData id="4" title="symm stretch of CH group (~1219 cm-1)" peakShape="broad" model="2.8" xMax="1230" xMin="1210"    />
<PeakData id="5" title="A1-asymm bend of CCl group (~773 cm-1)" peakShape="broad" model="2.6" xMax="780" xMin="730"    />
<PeakData id="6" title="A1-symm bend of CCl group (~671 cm-1)" peakShape="broad" model="2.5" xMax="680" xMin="660"    />
</Peaks>
##XUNITS=1/CM
##YUNITS=TRANSMITTANCE
##XFACTOR=1.0000000000
##YFACTOR=0.0000302396
##FIRSTX=550.00000000
##LASTX=4400.00000000
##FIRSTY=0.12107075
##NPOINTS=7701
##DELTAX=0.50000000
##XYDATA=(X++(Y..Y))
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4400B8838
##END=  $$ end of CHCl3
##TITLE= deuterochloroform
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID= 4
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/20 19:49:53.0481 -0500 $$ export date from JSpecView
##$MODELS=
<Models>
<ModelData id="cdcl3" type="MOL">
CDCl3
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>
<ModelData id="3" type="XYZVIB" baseModel="cdcl3" vibrationScale=".2">
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>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="B1-asymm stretch of aromatic CD group (~2260 cm-1)" peakShape="broad" model="3.11" xMax="2280" xMin="2240"    />
<PeakData id="2" title="A1-symm stretch of aromatic CH group (~2250 cm-1)" peakShape="broad" model="3.10" xMax="2270" xMin="2220"    />
<PeakData id="3" title="symm stretch of CH group (~1276 cm-1)" peakShape="broad" model="3.9" xMax="1290" xMin="1270"    />
<PeakData id="4" title="symm stretch of CH group (~910 cm-1)" peakShape="broad" model="3.8" xMax="930" xMin="890"    />
<PeakData id="5" title="A1-asymm bend of CCl group (~773 cm-1)" peakShape="broad" model="3.6" xMax="780" xMin="730"    />
<PeakData id="6" title="A1-symm bend of CCl group (~671 cm-1)" peakShape="broad" model="3.5" xMax="680" xMin="660"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR=1.0000000000
##YFACTOR=0.0000312500
##FIRSTX=520.00000000
##LASTX=4400.00000000
##FIRSTY=0.61121875
##DELTAX=1.00000000
##NPOINTS=3881
##XYDATA=(X++(Y..Y))
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