WebMO Job Summary
24: CH2 singlet, 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
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-39.1282492123 Hartree
Dipole Moment
1.8751 Debye
Server
10.50.25.25 (12043)
CPU time
1.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
570.0169243
19.01371796018
b
339.5141311
11.32497239474
c
212.7786617
7.09753217674
Partial Charges
Atom
Symbol
Charge
1
C
-0.275773
2
H
0.137886
3
H
0.137886
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1
2
α
-10.24918 Ha
2
A1
2
α
-0.6684 Ha
3
B2
2
α
-0.40356 Ha
4
A1
2
α
-0.24343 Ha
5
B1
0
α
-0.12143 Ha
6
A1
0
α
0.1143 Ha
7
B2
0
α
0.15782 Ha
8
B2
0
α
0.5362 Ha
9
B1
0
α
0.55163 Ha
10
A1
0
α
0.57585 Ha
11
A1
0
α
0.75474 Ha
12
B2
0
α
0.84251 Ha
13
A1
0
α
0.89752 Ha
14
A2
0
α
1.66349 Ha
15
A1
0
α
1.67204 Ha
16
B1
0
α
1.68138 Ha
17
A1
0
α
1.9784 Ha
18
B2
0
α
2.2111 Ha
19
A1
0
α
3.97307 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS