WebMO Job Summary

198992: C2H4O2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C2H4O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -229.170096652 Hartree
ZPE 0.061508 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -229.104021 Hartree
Enthalpy -229.103077 Hartree
Free Energy -229.135765 Hartree
Cv 14.321 cal/mol-K
Entropy 68.797 cal/mol-K
Dipole Moment 1.7564 Debye
Server class (200060)
CPU time 213.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -229.133135464  
1 -229.165158819  
2 -229.169963749  
3 -229.170083301  
4 -229.170096652  
5 -229.170096652  
6 -229.170096652  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.35474 0.37875335743
b 9.45522 0.31539219042
c 5.32887 0.17775197000

Partial Charges

Atom Symbol Charge
1 C -0.367441  
2 C 0.484699  
3 O -0.387527  
4 H 0.292061  
5 O -0.460006  
6 H 0.147605  
7 H 0.145305  
8 H 0.145305  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 73.4029 0.1577
2 A' 424.2075 4.8625
3 A" 546.0856 29.5535
4 A' 584.5877 36.3839
5 A" 666.6522 94.9493
6 A' 856.8965 4.5494
7 A' 998.4877 77.4355
8 A" 1070.5685 7.6541
9 A' 1205.3939 224.0742
10 A' 1339.6223 30.3074
11 A' 1409.3696 46.7906
12 A' 1472.3160 17.3035
13 A" 1478.0988 9.3252
14 A' 1809.3866 353.8494
15 A' 3050.7972 1.6365
16 A" 3107.9386 3.4834
17 A' 3157.7561 4.4158
18 A' 3747.3274 63.6821
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei