##TITLE= urea
##JCAMP-DX=5.01
##DATA TYPE= LINK
##BLOCKS= 2
##TITLE= urea
##JCAMP-DX= 5.01
##DATA TYPE= INFRARED SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=1
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##LONGDATE= 2012/02/18 12:31:56.0440 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= from scan
##$MODELS=
<Models>
<ModelData id="urea" type="MOL">
urea
RLDSViewer          3D                             0

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.1422 C   0  0  0  0  0  0  0  0  0  1
    0.0000    1.3164   -0.6178 N   0  0  0  0  0  0  0  0  0  2
    0.0000    2.2430   -0.0828 H   0  0  0  0  0  0  0  0  0  3
    0.0000    1.3164   -1.6878 H   0  0  0  0  0  0  0  0  0  4
    0.0000   -1.3164   -0.6178 N   0  0  0  0  0  0  0  0  0  5
    0.0000   -2.2430   -0.0828 H   0  0  0  0  0  0  0  0  0  6
    0.0000   -1.3164   -1.6878 H   0  0  0  0  0  0  0  0  0  7
    0.0000    0.0000    1.4172 O   0  0  0  0  0  0  0  0  0  8
  1  8  2  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
M  END
</ModelData>
<ModelData id="C1" type="XYZVIB" baseModel="urea" vibrationScale=".5">
8
Model[1]: Convg=0.3171D-08;-V/T=2.0087;Energy=NaN;Range=M.O.s;E(RHF)=-223.906773830 A.U.;PATH=Calculation 1;Input
C     0.00000    0.00000    0.00000
N     0.00000    0.00000    1.52000
H     0.92665    0.00000    2.05500
H    -0.92665    0.00000    2.05500
N    -1.31636    0.00000   -0.76000
H    -1.31636    0.00000   -1.83000
H    -2.24301    0.00000   -0.22500
O     1.10418    0.00000   -0.63750
8
Model[2]: Convg=0.3171D-08;-V/T=2.0087;Energy=-223.90677;Range=M.O.s;E(RHF)=-223.906773830 A.U.;PATH=Calculation 1;Standard
C     0.00000    0.00000    0.14219
N     0.00000    1.31636   -0.61781
H     0.00000    2.24301   -0.08281
H     0.00000    1.31636   -1.68781
N     0.00000   -1.31636   -0.61781
H     0.00000   -2.24301   -0.08281
H     0.00000   -1.31636   -1.68781
O     0.00000    0.00000    1.41719
8
Model[3]: IRIntensity=29.5625 KM/Mole;ReducedMass=4.4137 AMU;ForceConstant=0.6449 mDyne/A;Frequency=497.9774 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000   -0.04000
N     0.00000    1.31636   -0.61781    0.00000    0.35000    0.06000
H     0.00000    2.24301   -0.08281    0.00000    0.26000    0.23000
H     0.00000    1.31636   -1.68781    0.00000    0.50000    0.06000
N     0.00000   -1.31636   -0.61781    0.00000   -0.35000    0.06000
H     0.00000   -2.24301   -0.08281    0.00000   -0.26000    0.23000
H     0.00000   -1.31636   -1.68781    0.00000   -0.50000    0.06000
O     0.00000    0.00000    1.41719    0.00000    0.00000   -0.11000
8
Model[4]: IRIntensity=11.6433 KM/Mole;ReducedMass=6.1797 AMU;ForceConstant=1.1526 mDyne/A;Frequency=562.6389 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.05000    0.00000
N     0.00000    1.31636   -0.61781    0.00000   -0.21000    0.27000
H     0.00000    2.24301   -0.08281    0.00000   -0.28000    0.38000
H     0.00000    1.31636   -1.68781    0.00000   -0.10000    0.28000
N     0.00000   -1.31636   -0.61781    0.00000   -0.21000   -0.27000
H     0.00000   -2.24301   -0.08281    0.00000   -0.28000   -0.38000
H     0.00000   -1.31636   -1.68781    0.00000   -0.10000   -0.28000
O     0.00000    0.00000    1.41719    0.00000    0.37000    0.00000
8
Model[5]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.2536 AMU;ForceConstant=0.3322 mDyne/A;Frequency=670.6105 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.10000    0.00000    0.00000
H     0.00000    2.24301   -0.08281   -0.51000    0.00000    0.00000
H     0.00000    1.31636   -1.68781   -0.48000    0.00000    0.00000
N     0.00000   -1.31636   -0.61781   -0.10000    0.00000    0.00000
H     0.00000   -2.24301   -0.08281    0.51000    0.00000    0.00000
H     0.00000   -1.31636   -1.68781    0.48000    0.00000    0.00000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[6]: IRIntensity=5.7893 KM/Mole;ReducedMass=4.6112 AMU;ForceConstant=1.3360 mDyne/A;Frequency=701.2391 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000   -0.24000
N     0.00000    1.31636   -0.61781    0.00000   -0.13000    0.22000
H     0.00000    2.24301   -0.08281    0.00000   -0.28000    0.46000
H     0.00000    1.31636   -1.68781    0.00000    0.14000    0.23000
N     0.00000   -1.31636   -0.61781    0.00000    0.13000    0.22000
H     0.00000   -2.24301   -0.08281    0.00000    0.28000    0.46000
H     0.00000   -1.31636   -1.68781    0.00000   -0.14000    0.23000
O     0.00000    0.00000    1.41719    0.00000    0.00000   -0.29000
8
Model[7]: IRIntensity=745.6021 KM/Mole;ReducedMass=1.4085 AMU;ForceConstant=0.4162 mDyne/A;Frequency=708.1559 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219   -0.10000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.11000    0.00000    0.00000
H     0.00000    2.24301   -0.08281   -0.49000    0.00000    0.00000
H     0.00000    1.31636   -1.68781   -0.49000    0.00000    0.00000
N     0.00000   -1.31636   -0.61781    0.11000    0.00000    0.00000
H     0.00000   -2.24301   -0.08281   -0.49000    0.00000    0.00000
H     0.00000   -1.31636   -1.68781   -0.49000    0.00000    0.00000
O     0.00000    0.00000    1.41719    0.01000    0.00000    0.00000
8
Model[8]: IRIntensity=1.8859 KM/Mole;ReducedMass=4.0206 AMU;ForceConstant=1.9804 mDyne/A;Frequency=914.3435 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.49000    0.00000    0.00000
N     0.00000    1.31636   -0.61781   -0.07000    0.00000    0.00000
H     0.00000    2.24301   -0.08281   -0.54000    0.00000    0.00000
H     0.00000    1.31636   -1.68781   -0.27000    0.00000    0.00000
N     0.00000   -1.31636   -0.61781   -0.07000    0.00000    0.00000
H     0.00000   -2.24301   -0.08281   -0.54000    0.00000    0.00000
H     0.00000   -1.31636   -1.68781   -0.27000    0.00000    0.00000
O     0.00000    0.00000    1.41719   -0.14000    0.00000    0.00000
8
Model[9]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.0155 AMU;ForceConstant=0.5370 mDyne/A;Frequency=947.4043 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.02000    0.00000    0.00000
H     0.00000    2.24301   -0.08281   -0.46000    0.00000    0.00000
H     0.00000    1.31636   -1.68781    0.54000    0.00000    0.00000
N     0.00000   -1.31636   -0.61781   -0.02000    0.00000    0.00000
H     0.00000   -2.24301   -0.08281    0.46000    0.00000    0.00000
H     0.00000   -1.31636   -1.68781   -0.54000    0.00000    0.00000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[10]: IRIntensity=346.9897 KM/Mole;ReducedMass=4.2659 AMU;ForceConstant=2.3184 mDyne/A;Frequency=960.4193 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.49000    0.00000
N     0.00000    1.31636   -0.61781    0.00000   -0.09000    0.04000
H     0.00000    2.24301   -0.08281    0.00000    0.12000   -0.31000
H     0.00000    1.31636   -1.68781    0.00000   -0.50000    0.05000
N     0.00000   -1.31636   -0.61781    0.00000   -0.09000   -0.04000
H     0.00000   -2.24301   -0.08281    0.00000    0.12000    0.31000
H     0.00000   -1.31636   -1.68781    0.00000   -0.50000   -0.05000
O     0.00000    0.00000    1.41719    0.00000   -0.16000    0.00000
8
Model[11]: IRIntensity=1.8732 KM/Mole;ReducedMass=1.0793 AMU;ForceConstant=0.6316 mDyne/A;Frequency=996.6588 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.03000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.02000    0.00000    0.00000
H     0.00000    2.24301   -0.08281    0.50000    0.00000    0.00000
H     0.00000    1.31636   -1.68781   -0.49000    0.00000    0.00000
N     0.00000   -1.31636   -0.61781    0.02000    0.00000    0.00000
H     0.00000   -2.24301   -0.08281    0.50000    0.00000    0.00000
H     0.00000   -1.31636   -1.68781   -0.49000    0.00000    0.00000
O     0.00000    0.00000    1.41719   -0.06000    0.00000    0.00000
8
Model[12]: IRIntensity=136.4412 KM/Mole;ReducedMass=2.0031 AMU;ForceConstant=1.8635 mDyne/A;Frequency=1256.5988 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.18000
N     0.00000    1.31636   -0.61781    0.00000    0.01000    0.05000
H     0.00000    2.24301   -0.08281    0.00000    0.29000   -0.41000
H     0.00000    1.31636   -1.68781    0.00000   -0.45000    0.06000
N     0.00000   -1.31636   -0.61781    0.00000   -0.01000    0.05000
H     0.00000   -2.24301   -0.08281    0.00000   -0.29000   -0.41000
H     0.00000   -1.31636   -1.68781    0.00000    0.45000    0.06000
O     0.00000    0.00000    1.41719    0.00000    0.00000   -0.19000
8
Model[13]: IRIntensity=84.8313 KM/Mole;ReducedMass=1.3670 AMU;ForceConstant=1.5046 mDyne/A;Frequency=1366.8012 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000   -0.12000    0.00000
N     0.00000    1.31636   -0.61781    0.00000    0.04000    0.07000
H     0.00000    2.24301   -0.08281    0.00000    0.34000   -0.42000
H     0.00000    1.31636   -1.68781    0.00000   -0.44000    0.07000
N     0.00000   -1.31636   -0.61781    0.00000    0.04000   -0.07000
H     0.00000   -2.24301   -0.08281    0.00000    0.34000    0.42000
H     0.00000   -1.31636   -1.68781    0.00000   -0.44000   -0.07000
O     0.00000    0.00000    1.41719    0.00000    0.03000    0.00000
8
Model[14]: IRIntensity=315.5395 KM/Mole;ReducedMass=2.4338 AMU;ForceConstant=3.4682 mDyne/A;Frequency=1555.1929 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.30000
N     0.00000    1.31636   -0.61781    0.00000   -0.04000   -0.08000
H     0.00000    2.24301   -0.08281    0.00000   -0.32000    0.37000
H     0.00000    1.31636   -1.68781    0.00000    0.44000   -0.08000
N     0.00000   -1.31636   -0.61781    0.00000    0.04000   -0.08000
H     0.00000   -2.24301   -0.08281    0.00000    0.32000    0.37000
H     0.00000   -1.31636   -1.68781    0.00000   -0.44000   -0.08000
O     0.00000    0.00000    1.41719    0.00000    0.00000   -0.12000
8
Model[15]: IRIntensity=64.5503 KM/Mole;ReducedMass=1.1080 AMU;ForceConstant=2.1250 mDyne/A;Frequency=1804.2269 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.01000    0.00000
N     0.00000    1.31636   -0.61781    0.00000   -0.06000    0.03000
H     0.00000    2.24301   -0.08281    0.00000    0.20000   -0.42000
H     0.00000    1.31636   -1.68781    0.00000    0.53000    0.02000
N     0.00000   -1.31636   -0.61781    0.00000   -0.06000   -0.03000
H     0.00000   -2.24301   -0.08281    0.00000    0.20000    0.42000
H     0.00000   -1.31636   -1.68781    0.00000    0.53000   -0.02000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[16]: IRIntensity=32.4194 KM/Mole;ReducedMass=1.0948 AMU;ForceConstant=2.1735 mDyne/A;Frequency=1835.6135 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.00000    0.05000   -0.03000
H     0.00000    2.24301   -0.08281    0.00000   -0.21000    0.42000
H     0.00000    1.31636   -1.68781    0.00000   -0.53000   -0.02000
N     0.00000   -1.31636   -0.61781    0.00000   -0.05000   -0.03000
H     0.00000   -2.24301   -0.08281    0.00000    0.21000    0.42000
H     0.00000   -1.31636   -1.68781    0.00000    0.53000   -0.02000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[17]: IRIntensity=77.4655 KM/Mole;ReducedMass=1.0422 AMU;ForceConstant=5.5120 mDyne/A;Frequency=2996.0922 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.00000    0.03000   -0.02000
H     0.00000    2.24301   -0.08281    0.00000   -0.39000   -0.23000
H     0.00000    1.31636   -1.68781    0.00000    0.00000    0.54000
N     0.00000   -1.31636   -0.61781    0.00000    0.03000    0.02000
H     0.00000   -2.24301   -0.08281    0.00000   -0.39000    0.23000
H     0.00000   -1.31636   -1.68781    0.00000    0.00000   -0.54000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[18]: IRIntensity=6.8483 KM/Mole;ReducedMass=1.0430 AMU;ForceConstant=5.5395 mDyne/A;Frequency=3002.4755 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.00000    0.03000   -0.02000
H     0.00000    2.24301   -0.08281    0.00000   -0.40000   -0.24000
H     0.00000    1.31636   -1.68781    0.00000    0.00000    0.53000
N     0.00000   -1.31636   -0.61781    0.00000   -0.03000   -0.02000
H     0.00000   -2.24301   -0.08281    0.00000    0.40000   -0.24000
H     0.00000   -1.31636   -1.68781    0.00000    0.00000    0.53000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[19]: IRIntensity=89.5505 KM/Mole;ReducedMass=1.1102 AMU;ForceConstant=6.3946 mDyne/A;Frequency=3126.6110 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.00000   -0.03000   -0.05000
H     0.00000    2.24301   -0.08281    0.00000    0.47000    0.28000
H     0.00000    1.31636   -1.68781    0.00000    0.01000    0.45000
N     0.00000   -1.31636   -0.61781    0.00000   -0.03000    0.05000
H     0.00000   -2.24301   -0.08281    0.00000    0.47000   -0.28000
H     0.00000   -1.31636   -1.68781    0.00000    0.01000   -0.45000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[20]: IRIntensity=66.7664 KM/Mole;ReducedMass=1.1128 AMU;ForceConstant=6.4169 mDyne/A;Frequency=3128.4011 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.00000    0.03000    0.05000
H     0.00000    2.24301   -0.08281    0.00000   -0.46000   -0.27000
H     0.00000    1.31636   -1.68781    0.00000   -0.01000   -0.46000
N     0.00000   -1.31636   -0.61781    0.00000   -0.03000    0.05000
H     0.00000   -2.24301   -0.08281    0.00000    0.46000   -0.27000
H     0.00000   -1.31636   -1.68781    0.00000    0.01000   -0.46000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="IR" xUnitsExpected="1/cm"  >
<PeakData id="1" title="A1-asymm stretch of N-H group (~3450 cm-1)" peakShape="broad" model="C1.20" xMax="3470" xMin="3450"    />
<PeakData id="2" title="B2-asymm stretch of N-H group (~3445 cm-1)" peakShape="broad" model="C1.19" xMax="3450" xMin="3420"    />
<PeakData id="3" title="A1-sym stretch of N-H group  (~3345 cm-1)" peakShape="broad" model="C1.18" xMax="3370" xMin="3350"    />
<PeakData id="4" title="B2-sym stretch of N-H group  (~3340 cm-1)" peakShape="broad" model="C1.17" xMax="3350" xMin="3320"    />
<PeakData id="5" title="A1-sym bend of N-H group (~1683 cm-1)" peakShape="broad" model="C1.16" xMax="1710" xMin="1683"    />
<PeakData id="6" title="B2-sym bend of N-H group (~1683 cm-1)" peakShape="broad" model="C1.15" xMax="1680" xMin="1645"    />
<PeakData id="7" title="A1- C=O stretch (~1601 cm-1)" peakShape="broad" model="C1.14" xMax="1620" xMin="1580"    />
<PeakData id="8" title="B2-(~1366 cm-1)" peakShape="broad" model="C1.13" xMax="720" xMin="670"    />
<PeakData id="9" title="A1 (~1256 cm-1)" peakShape="broad" model="C1.12" xMax="600" xMin="550"    />
<PeakData id="10" title="B1-(~996 cm-1)" peakShape="broad" model="C1.11" xMax="3120" xMin="3080"    />
<PeakData id="11" title="B2- (~960 cm-1)" peakShape="broad" model="C1.10" xMax="3100" xMin="3060"    />
<PeakData id="12" title="A2-  (~947 cm-1)" peakShape="broad" model="C1.9" xMax="1610" xMin="1570"    />
<PeakData id="13" title="B1- (~914 cm-1)" peakShape="broad" model="C1.8" xMax="1320" xMin="1280"    />
<PeakData id="14" title="B1-  (~708 cm-1)" peakShape="broad" model="C1.7" xMax="1243" xMin="1203"    />
<PeakData id="15" title="A1- (~701 cm-1)" peakShape="broad" model="C1.6" xMax="880" xMin="840"    />
<PeakData id="16" title="A2- (~670 cm-1)" peakShape="broad" model="C1.5" xMax="785" xMin="740"    />
<PeakData id="17" title="B2-(~562 cm-1)" peakShape="broad" model="C1.4" xMax="720" xMin="670"    />
<PeakData id="18" title="A1 (~497 cm-1)" peakShape="broad" model="C1.3" xMax="600" xMin="550"    />
</Peaks>
##XUNITS= 1/CM
##YUNITS= TRANSMITTANCE
##XFACTOR= 1E0
##YFACTOR= 8.787E-7
##FIRSTX= 422.439
##FIRSTY= 0.8137
##LASTX= 3991.775
##NPOINTS= 297
##XYDATA= (X++(Y..Y))
422.439I26027l7897l7555n7813p6704p1583n7813n1781N349q080j2177D62615
567.144E12120m7798J96882J05383P4997M8139K8679J9916J4795J2973I67338
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3991.775A035279  $$checkpoint
##END=$$ End of the data block
##TITLE=urea $$ Begin of the data block
##JCAMP-DX=5.00 $$ ACD/DocManager Library v 5.00
##DATA TYPE=RAMAN SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=2
##DATE=19 Feb 2012 10:29:22
##ORIGIN= Department of Chemistry, UWI, Jamaica
##OWNER= public domain
##SPECTROMETER/DATA SYSTEM=from scan
##$MODELS=
<Models>
<ModelData id="urea" type="MOL">
urea
RLDSViewer          3D                             0

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.1422 C   0  0  0  0  0  0  0  0  0  1
    0.0000    1.3164   -0.6178 N   0  0  0  0  0  0  0  0  0  2
    0.0000    2.2430   -0.0828 H   0  0  0  0  0  0  0  0  0  3
    0.0000    1.3164   -1.6878 H   0  0  0  0  0  0  0  0  0  4
    0.0000   -1.3164   -0.6178 N   0  0  0  0  0  0  0  0  0  5
    0.0000   -2.2430   -0.0828 H   0  0  0  0  0  0  0  0  0  6
    0.0000   -1.3164   -1.6878 H   0  0  0  0  0  0  0  0  0  7
    0.0000    0.0000    1.4172 O   0  0  0  0  0  0  0  0  0  8
  1  8  2  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
M  END
</ModelData>
<ModelData id="C2" type="XYZVIB" baseModel="urea" vibrationScale=".5">
8
Model[1]: Convg=0.3171D-08;-V/T=2.0087;Energy=NaN;Range=M.O.s;E(RHF)=-223.906773830 A.U.;PATH=Calculation 1;Input
C     0.00000    0.00000    0.00000
N     0.00000    0.00000    1.52000
H     0.92665    0.00000    2.05500
H    -0.92665    0.00000    2.05500
N    -1.31636    0.00000   -0.76000
H    -1.31636    0.00000   -1.83000
H    -2.24301    0.00000   -0.22500
O     1.10418    0.00000   -0.63750
8
Model[2]: Convg=0.3171D-08;-V/T=2.0087;Energy=-223.90677;Range=M.O.s;E(RHF)=-223.906773830 A.U.;PATH=Calculation 1;Standard
C     0.00000    0.00000    0.14219
N     0.00000    1.31636   -0.61781
H     0.00000    2.24301   -0.08281
H     0.00000    1.31636   -1.68781
N     0.00000   -1.31636   -0.61781
H     0.00000   -2.24301   -0.08281
H     0.00000   -1.31636   -1.68781
O     0.00000    0.00000    1.41719
8
Model[3]: IRIntensity=29.5625 KM/Mole;ReducedMass=4.4137 AMU;ForceConstant=0.6449 mDyne/A;Frequency=497.9774 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000   -0.04000
N     0.00000    1.31636   -0.61781    0.00000    0.35000    0.06000
H     0.00000    2.24301   -0.08281    0.00000    0.26000    0.23000
H     0.00000    1.31636   -1.68781    0.00000    0.50000    0.06000
N     0.00000   -1.31636   -0.61781    0.00000   -0.35000    0.06000
H     0.00000   -2.24301   -0.08281    0.00000   -0.26000    0.23000
H     0.00000   -1.31636   -1.68781    0.00000   -0.50000    0.06000
O     0.00000    0.00000    1.41719    0.00000    0.00000   -0.11000
8
Model[4]: IRIntensity=11.6433 KM/Mole;ReducedMass=6.1797 AMU;ForceConstant=1.1526 mDyne/A;Frequency=562.6389 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.05000    0.00000
N     0.00000    1.31636   -0.61781    0.00000   -0.21000    0.27000
H     0.00000    2.24301   -0.08281    0.00000   -0.28000    0.38000
H     0.00000    1.31636   -1.68781    0.00000   -0.10000    0.28000
N     0.00000   -1.31636   -0.61781    0.00000   -0.21000   -0.27000
H     0.00000   -2.24301   -0.08281    0.00000   -0.28000   -0.38000
H     0.00000   -1.31636   -1.68781    0.00000   -0.10000   -0.28000
O     0.00000    0.00000    1.41719    0.00000    0.37000    0.00000
8
Model[5]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.2536 AMU;ForceConstant=0.3322 mDyne/A;Frequency=670.6105 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.10000    0.00000    0.00000
H     0.00000    2.24301   -0.08281   -0.51000    0.00000    0.00000
H     0.00000    1.31636   -1.68781   -0.48000    0.00000    0.00000
N     0.00000   -1.31636   -0.61781   -0.10000    0.00000    0.00000
H     0.00000   -2.24301   -0.08281    0.51000    0.00000    0.00000
H     0.00000   -1.31636   -1.68781    0.48000    0.00000    0.00000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[6]: IRIntensity=5.7893 KM/Mole;ReducedMass=4.6112 AMU;ForceConstant=1.3360 mDyne/A;Frequency=701.2391 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000   -0.24000
N     0.00000    1.31636   -0.61781    0.00000   -0.13000    0.22000
H     0.00000    2.24301   -0.08281    0.00000   -0.28000    0.46000
H     0.00000    1.31636   -1.68781    0.00000    0.14000    0.23000
N     0.00000   -1.31636   -0.61781    0.00000    0.13000    0.22000
H     0.00000   -2.24301   -0.08281    0.00000    0.28000    0.46000
H     0.00000   -1.31636   -1.68781    0.00000   -0.14000    0.23000
O     0.00000    0.00000    1.41719    0.00000    0.00000   -0.29000
8
Model[7]: IRIntensity=745.6021 KM/Mole;ReducedMass=1.4085 AMU;ForceConstant=0.4162 mDyne/A;Frequency=708.1559 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219   -0.10000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.11000    0.00000    0.00000
H     0.00000    2.24301   -0.08281   -0.49000    0.00000    0.00000
H     0.00000    1.31636   -1.68781   -0.49000    0.00000    0.00000
N     0.00000   -1.31636   -0.61781    0.11000    0.00000    0.00000
H     0.00000   -2.24301   -0.08281   -0.49000    0.00000    0.00000
H     0.00000   -1.31636   -1.68781   -0.49000    0.00000    0.00000
O     0.00000    0.00000    1.41719    0.01000    0.00000    0.00000
8
Model[8]: IRIntensity=1.8859 KM/Mole;ReducedMass=4.0206 AMU;ForceConstant=1.9804 mDyne/A;Frequency=914.3435 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.49000    0.00000    0.00000
N     0.00000    1.31636   -0.61781   -0.07000    0.00000    0.00000
H     0.00000    2.24301   -0.08281   -0.54000    0.00000    0.00000
H     0.00000    1.31636   -1.68781   -0.27000    0.00000    0.00000
N     0.00000   -1.31636   -0.61781   -0.07000    0.00000    0.00000
H     0.00000   -2.24301   -0.08281   -0.54000    0.00000    0.00000
H     0.00000   -1.31636   -1.68781   -0.27000    0.00000    0.00000
O     0.00000    0.00000    1.41719   -0.14000    0.00000    0.00000
8
Model[9]: IRIntensity=0.0000 KM/Mole;ReducedMass=1.0155 AMU;ForceConstant=0.5370 mDyne/A;Frequency=947.4043 cm^-1;FrequencyLabel=A2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.02000    0.00000    0.00000
H     0.00000    2.24301   -0.08281   -0.46000    0.00000    0.00000
H     0.00000    1.31636   -1.68781    0.54000    0.00000    0.00000
N     0.00000   -1.31636   -0.61781   -0.02000    0.00000    0.00000
H     0.00000   -2.24301   -0.08281    0.46000    0.00000    0.00000
H     0.00000   -1.31636   -1.68781   -0.54000    0.00000    0.00000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[10]: IRIntensity=346.9897 KM/Mole;ReducedMass=4.2659 AMU;ForceConstant=2.3184 mDyne/A;Frequency=960.4193 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.49000    0.00000
N     0.00000    1.31636   -0.61781    0.00000   -0.09000    0.04000
H     0.00000    2.24301   -0.08281    0.00000    0.12000   -0.31000
H     0.00000    1.31636   -1.68781    0.00000   -0.50000    0.05000
N     0.00000   -1.31636   -0.61781    0.00000   -0.09000   -0.04000
H     0.00000   -2.24301   -0.08281    0.00000    0.12000    0.31000
H     0.00000   -1.31636   -1.68781    0.00000   -0.50000   -0.05000
O     0.00000    0.00000    1.41719    0.00000   -0.16000    0.00000
8
Model[11]: IRIntensity=1.8732 KM/Mole;ReducedMass=1.0793 AMU;ForceConstant=0.6316 mDyne/A;Frequency=996.6588 cm^-1;FrequencyLabel=B1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.03000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.02000    0.00000    0.00000
H     0.00000    2.24301   -0.08281    0.50000    0.00000    0.00000
H     0.00000    1.31636   -1.68781   -0.49000    0.00000    0.00000
N     0.00000   -1.31636   -0.61781    0.02000    0.00000    0.00000
H     0.00000   -2.24301   -0.08281    0.50000    0.00000    0.00000
H     0.00000   -1.31636   -1.68781   -0.49000    0.00000    0.00000
O     0.00000    0.00000    1.41719   -0.06000    0.00000    0.00000
8
Model[12]: IRIntensity=136.4412 KM/Mole;ReducedMass=2.0031 AMU;ForceConstant=1.8635 mDyne/A;Frequency=1256.5988 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.18000
N     0.00000    1.31636   -0.61781    0.00000    0.01000    0.05000
H     0.00000    2.24301   -0.08281    0.00000    0.29000   -0.41000
H     0.00000    1.31636   -1.68781    0.00000   -0.45000    0.06000
N     0.00000   -1.31636   -0.61781    0.00000   -0.01000    0.05000
H     0.00000   -2.24301   -0.08281    0.00000   -0.29000   -0.41000
H     0.00000   -1.31636   -1.68781    0.00000    0.45000    0.06000
O     0.00000    0.00000    1.41719    0.00000    0.00000   -0.19000
8
Model[13]: IRIntensity=84.8313 KM/Mole;ReducedMass=1.3670 AMU;ForceConstant=1.5046 mDyne/A;Frequency=1366.8012 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000   -0.12000    0.00000
N     0.00000    1.31636   -0.61781    0.00000    0.04000    0.07000
H     0.00000    2.24301   -0.08281    0.00000    0.34000   -0.42000
H     0.00000    1.31636   -1.68781    0.00000   -0.44000    0.07000
N     0.00000   -1.31636   -0.61781    0.00000    0.04000   -0.07000
H     0.00000   -2.24301   -0.08281    0.00000    0.34000    0.42000
H     0.00000   -1.31636   -1.68781    0.00000   -0.44000   -0.07000
O     0.00000    0.00000    1.41719    0.00000    0.03000    0.00000
8
Model[14]: IRIntensity=315.5395 KM/Mole;ReducedMass=2.4338 AMU;ForceConstant=3.4682 mDyne/A;Frequency=1555.1929 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.30000
N     0.00000    1.31636   -0.61781    0.00000   -0.04000   -0.08000
H     0.00000    2.24301   -0.08281    0.00000   -0.32000    0.37000
H     0.00000    1.31636   -1.68781    0.00000    0.44000   -0.08000
N     0.00000   -1.31636   -0.61781    0.00000    0.04000   -0.08000
H     0.00000   -2.24301   -0.08281    0.00000    0.32000    0.37000
H     0.00000   -1.31636   -1.68781    0.00000   -0.44000   -0.08000
O     0.00000    0.00000    1.41719    0.00000    0.00000   -0.12000
8
Model[15]: IRIntensity=64.5503 KM/Mole;ReducedMass=1.1080 AMU;ForceConstant=2.1250 mDyne/A;Frequency=1804.2269 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.01000    0.00000
N     0.00000    1.31636   -0.61781    0.00000   -0.06000    0.03000
H     0.00000    2.24301   -0.08281    0.00000    0.20000   -0.42000
H     0.00000    1.31636   -1.68781    0.00000    0.53000    0.02000
N     0.00000   -1.31636   -0.61781    0.00000   -0.06000   -0.03000
H     0.00000   -2.24301   -0.08281    0.00000    0.20000    0.42000
H     0.00000   -1.31636   -1.68781    0.00000    0.53000   -0.02000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[16]: IRIntensity=32.4194 KM/Mole;ReducedMass=1.0948 AMU;ForceConstant=2.1735 mDyne/A;Frequency=1835.6135 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.00000    0.05000   -0.03000
H     0.00000    2.24301   -0.08281    0.00000   -0.21000    0.42000
H     0.00000    1.31636   -1.68781    0.00000   -0.53000   -0.02000
N     0.00000   -1.31636   -0.61781    0.00000   -0.05000   -0.03000
H     0.00000   -2.24301   -0.08281    0.00000    0.21000    0.42000
H     0.00000   -1.31636   -1.68781    0.00000    0.53000   -0.02000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[17]: IRIntensity=77.4655 KM/Mole;ReducedMass=1.0422 AMU;ForceConstant=5.5120 mDyne/A;Frequency=2996.0922 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.00000    0.03000   -0.02000
H     0.00000    2.24301   -0.08281    0.00000   -0.39000   -0.23000
H     0.00000    1.31636   -1.68781    0.00000    0.00000    0.54000
N     0.00000   -1.31636   -0.61781    0.00000    0.03000    0.02000
H     0.00000   -2.24301   -0.08281    0.00000   -0.39000    0.23000
H     0.00000   -1.31636   -1.68781    0.00000    0.00000   -0.54000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[18]: IRIntensity=6.8483 KM/Mole;ReducedMass=1.0430 AMU;ForceConstant=5.5395 mDyne/A;Frequency=3002.4755 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.00000    0.03000   -0.02000
H     0.00000    2.24301   -0.08281    0.00000   -0.40000   -0.24000
H     0.00000    1.31636   -1.68781    0.00000    0.00000    0.53000
N     0.00000   -1.31636   -0.61781    0.00000   -0.03000   -0.02000
H     0.00000   -2.24301   -0.08281    0.00000    0.40000   -0.24000
H     0.00000   -1.31636   -1.68781    0.00000    0.00000    0.53000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[19]: IRIntensity=89.5505 KM/Mole;ReducedMass=1.1102 AMU;ForceConstant=6.3946 mDyne/A;Frequency=3126.6110 cm^-1;FrequencyLabel=B2;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.00000   -0.03000   -0.05000
H     0.00000    2.24301   -0.08281    0.00000    0.47000    0.28000
H     0.00000    1.31636   -1.68781    0.00000    0.01000    0.45000
N     0.00000   -1.31636   -0.61781    0.00000   -0.03000    0.05000
H     0.00000   -2.24301   -0.08281    0.00000    0.47000   -0.28000
H     0.00000   -1.31636   -1.68781    0.00000    0.01000   -0.45000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
8
Model[20]: IRIntensity=66.7664 KM/Mole;ReducedMass=1.1128 AMU;ForceConstant=6.4169 mDyne/A;Frequency=3128.4011 cm^-1;FrequencyLabel=A1;PATH=Calculation 1;FrequenciesFrequencies
C     0.00000    0.00000    0.14219    0.00000    0.00000    0.00000
N     0.00000    1.31636   -0.61781    0.00000    0.03000    0.05000
H     0.00000    2.24301   -0.08281    0.00000   -0.46000   -0.27000
H     0.00000    1.31636   -1.68781    0.00000   -0.01000   -0.46000
N     0.00000   -1.31636   -0.61781    0.00000   -0.03000    0.05000
H     0.00000   -2.24301   -0.08281    0.00000    0.46000   -0.27000
H     0.00000   -1.31636   -1.68781    0.00000    0.01000   -0.46000
O     0.00000    0.00000    1.41719    0.00000    0.00000    0.00000
</ModelData>
</Models>
##$PEAKS=
<Peaks type="RAMAN" xUnitsExpected="1/cm"  >
<PeakData id="1" title="A1-asymm stretch of N-H group (~3450 cm-1)" peakShape="broad" model="C2.20" xMax="3470" xMin="3450"    />
<PeakData id="2" title="B2-asymm stretch of N-H group (~3445 cm-1)" peakShape="broad" model="C2.19" xMax="3450" xMin="3420"    />
<PeakData id="3" title="A1-sym stretch of N-H group  (~3345 cm-1)" peakShape="broad" model="C2.18" xMax="3370" xMin="3350"    />
<PeakData id="4" title="B2-sym stretch of N-H group  (~3340 cm-1)" peakShape="broad" model="C2.17" xMax="3350" xMin="3320"    />
<PeakData id="5" title="A1-sym bend of N-H group (~1683 cm-1)" peakShape="broad" model="C2.16" xMax="1710" xMin="1683"    />
<PeakData id="6" title="B2-sym bend of N-H group (~1683 cm-1)" peakShape="broad" model="C2.15" xMax="1680" xMin="1645"    />
<PeakData id="7" title="A1- C=O stretch (~1601 cm-1)" peakShape="broad" model="C2.14" xMax="1620" xMin="1580"    />
<PeakData id="8" title="B2-(~1366 cm-1)" peakShape="broad" model="C2.13" xMax="720" xMin="670"    />
<PeakData id="9" title="A1 (~1256 cm-1)" peakShape="broad" model="C2.12" xMax="600" xMin="550"    />
<PeakData id="10" title="B1-(~996 cm-1)" peakShape="broad" model="C2.11" xMax="3120" xMin="3080"    />
<PeakData id="11" title="B2- (~960 cm-1)" peakShape="broad" model="C2.10" xMax="3100" xMin="3060"    />
<PeakData id="12" title="A2-  (~947 cm-1)" peakShape="broad" model="C2.9" xMax="1610" xMin="1570"    />
<PeakData id="13" title="B1- (~914 cm-1)" peakShape="broad" model="C2.8" xMax="1320" xMin="1280"    />
<PeakData id="14" title="B1-  (~708 cm-1)" peakShape="broad" model="C2.7" xMax="1243" xMin="1203"    />
<PeakData id="15" title="A1- (~701 cm-1)" peakShape="broad" model="C2.6" xMax="880" xMin="840"    />
<PeakData id="16" title="A2- (~670 cm-1)" peakShape="broad" model="C2.5" xMax="785" xMin="740"    />
<PeakData id="17" title="B2-(~562 cm-1)" peakShape="broad" model="C2.4" xMax="720" xMin="670"    />
<PeakData id="18" title="A1 (~497 cm-1)" peakShape="broad" model="C2.3" xMax="600" xMin="550"    /></Peaks>
##XUNITS= 1/CM
##YUNITS= RAMAN INTENSITY
##XFACTOR= 1
##YFACTOR= 1.187500E-06
##FIRSTX= 3.989050E+03
##FIRSTY= 1.250000E-02
##LASTX= 1.274600E+02
##NPOINTS= 861
##MINY= 1.250000E-02
##MAXY= 1.200000
##XYDATA= (X++(Y..Y))
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127.46F56842  $$checkpoint
##END= $$ end of Raman
##END= $$ end of file