WebMO Job Summary
262296: C2H2O2 glyoxal C2v, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
2
O
2
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
C
v
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
None
Loop
Cycle
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
Show all
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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