WebMO Job Summary
200386: Formaldehyde, Optimize + Vib Freq - Gaussian
Raw Output
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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 (202775)
CPU time
9.3 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
H
0.121227
3
H
0.121227
4
O
-0.322898
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
THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929