WebMO Job Summary
254253: CH2O formaldehyde, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
2
O
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-114.500472604 Hartree
ZPE
0.026827 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-114.470779 Hartree
Enthalpy
-114.469835 Hartree
Free Energy
-114.494655 Hartree
C
v
6.407 cal/mol-K
Entropy
52.238 cal/mol-K
Dipole Moment
2.1867 Debye
Server
batch (259600)
CPU time
66.8 sec
Geometry Sequence Energies
Step
Energy
0
-114.493778926
1
-114.500095097
2
-114.500455304
3
-114.500472604
4
-114.500472604
5
-114.500472604
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
285.06752
9.50882893792
b
38.63369
1.28868118490
c
34.02276
1.13487711555
Partial Charges
Atom
Symbol
Charge
1
C
0.080443
2
O
-0.322898
3
H
0.121227
4
H
0.121227
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
1198.4717
1.4497
2
B2
1279.5915
12.5881
3
A1
1563.0226
6.4568
4
A1
1849.5832
98.6637
5
A1
2916.9910
55.9244
6
B2
2968.0186
164.6862
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND