WebMO Job Summary

162: CH2O, 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
Stoichiometry CH2O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -114.544267035 Hartree
ZPE 0.026468 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -114.514931 Hartree
Enthalpy -114.513987 Hartree
Free Energy -114.538800 Hartree
Cv 6.429 cal/mol-K
Entropy 52.224 cal/mol-K
Dipole Moment 2.4328 Debye
Server 10.50.25.25 (17576)
CPU time 33.3 sec

Geometry Sequence Energies

Step Energy  
0 -114.540333950  
1 -114.544211985  
2 -114.544262489  
3 -114.544267035  
4 -114.544267035  
5 -114.544267035  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 283.72683 9.46410833324
b 39.13087 1.30526532459
c 34.38814 1.14706488046

Partial Charges

Atom Symbol Charge
1 C 0.118250  
2 O -0.308841  
3 H 0.095296  
4 H 0.095296  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 1195.4044 5.5882
2 B2 1261.9033 10.9305
3 A1 1529.8525 10.9128
4 A1 1813.2468 118.1650
5 A1 2880.0744 71.3611
6 B2 2937.5186 118.1496
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL.