WebMO Job Summary

254417: C2H3N, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C2H3N
Symmetry C3V
Basis 6-31G(d)
RB3LYP Energy -132.754928467 Hartree
ZPE 0.045642 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -132.705692 Hartree
Enthalpy -132.704748 Hartree
Free Energy -132.732265 Hartree
Cv 10.255 cal/mol-K
Entropy 57.915 cal/mol-K
Dipole Moment 3.8135 Debye
Server batch (259764)
CPU time 94 sec

Geometry Sequence Energies

Step Energy  
0 -132.750372030  
1 -132.754767139  
2 -132.754921099  
3 -132.754928467  
4 -132.754928467  
5 -132.754928467  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 158.65930 5.29230458493
b 9.15769 0.30546765790
c 9.15769 0.30546765790

Partial Charges

Atom Symbol Charge
1 C -0.520529  
2 C 0.351246  
3 N -0.456303  
4 H 0.208529  
5 H 0.208529  
6 H 0.208529  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 E 387.3801 0.5570
2 E 387.3803 0.5570
3 A1 935.4352 1.8842
4 E 1076.8315 3.3245
5 E 1076.8326 3.3248
6 A1 1439.2909 2.3451
7 E 1501.5115 10.1147
8 E 1501.5116 10.1154
9 A1 2379.8715 7.3535
10 A1 3067.3674 3.2085
11 E 3140.6596 1.9827
12 E 3140.6597 1.9819
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST.