WebMO Job Summary
162: CH2O, 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 Geom=Connectivity
Stoichiometry
CH
2
O
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
C
v
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
None
Loop
Cycle
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.