WebMO Job Summary
93: CH2O, Molecular Orbitals - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
CH
2
O
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-114.500472755 Hartree
Dipole Moment
2.1866 Debye
Server
localhost (0)
CPU time
0.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
285.1329232
9.51101055384
b
38.6360088
1.28875853174
c
34.0254948
1.13496833866
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1
2
-
-19.16976 Ha
2
A1
2
-
-10.28907 Ha
3
A1
2
-
-1.06084 Ha
4
A1
2
-
-0.63757 Ha
5
B2
2
-
-0.49532 Ha
6
A1
2
-
-0.44955 Ha
7
B1
2
-
-0.39919 Ha
8
B2
2
-
-0.2685 Ha
9
B1
0
-
-0.04212 Ha
10
A1
0
-
0.10127 Ha
11
B2
0
-
0.18204 Ha
12
A1
0
-
0.21874 Ha
13
B1
0
-
0.50658 Ha
14
A1
0
-
0.62357 Ha
15
B2
0
-
0.62676 Ha
16
A1
0
-
0.69398 Ha
17
B2
0
-
0.8139 Ha
18
A1
0
-
0.83715 Ha
19
A1
0
-
0.89057 Ha
20
B1
0
-
0.96009 Ha
21
B2
0
-
1.05915 Ha
22
A1
0
-
1.37729 Ha
23
A2
0
-
1.50577 Ha
24
B1
0
-
1.51005 Ha
25
A1
0
-
1.68172 Ha
26
B2
0
-
1.84997 Ha
27
A2
0
-
1.93139 Ha
28
A1
0
-
2.12619 Ha
29
A1
0
-
2.27908 Ha
30
B1
0
-
2.54103 Ha
31
B2
0
-
2.65692 Ha
32
A1
0
-
2.91075 Ha
33
A1
0
-
3.68303 Ha
34
A1
0
-
4.05555 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
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