WebMO Job Summary

262296: C2H2O2 glyoxal C2v, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C2H2O2
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -227.89202601 Hartree
ZPE 0.036397 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -227.851278 Hartree
Enthalpy -227.850334 Hartree
Free Energy -227.881912 Hartree
Cv 12.222 cal/mol-K
Entropy 66.462 cal/mol-K
Dipole Moment 3.5605 Debye
Server class (263241)
CPU time 136.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -227.892026010  
1 -227.892026010  
2 -227.892026010  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 26.98244 0.90003731848
b 6.15258 0.20522797808
c 5.01016 0.16712094872

Partial Charges

Atom Symbol Charge
1 O -0.293471  
2 C 0.194980  
3 C 0.194980  
4 O -0.293471  
5 H 0.098491  
6 H 0.098491  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 76.6294 0.0000
2 A1 281.7190 6.1944
3 B1 730.0071 0.0207
4 A1 810.2050 14.1726
5 B2 822.4601 74.3333
6 A2 1078.1886 0.0000
7 B2 1388.6875 0.5562
8 A1 1392.0241 0.5449
9 A1 1789.3454 133.6273
10 B2 1834.5147 53.9016
11 B2 2869.7325 47.3439
12 A1 2902.9403 173.1709
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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