WebMO Job Summary
611: CH2, 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
(3)
Symmetry
C2V
Basis
6-31G(d)
UB3LYP Energy
-39.1500184882 Hartree
Dipole Moment
0.6474 Debye
Server
localhost (338)
CPU time
0.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1581.6395577
52.75781679938
b
254.2503614
8.48087917542
c
219.0395105
7.30637161326
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1
1
α
-10.22196 Ha
2
A1
1
α
-0.67369 Ha
3
B2
1
α
-0.44973 Ha
4
A1
1
α
-0.27267 Ha
5
B1
1
α
-0.23586 Ha
6
A1
0
α
0.10852 Ha
7
B2
0
α
0.18377 Ha
8
A1
0
α
0.52205 Ha
9
B1
0
α
0.52769 Ha
10
B2
0
α
0.59058 Ha
11
A1
0
α
0.60188 Ha
12
A1
0
α
0.90571 Ha
13
B2
0
α
0.91986 Ha
14
A2
0
α
1.62898 Ha
15
A1
0
α
1.64635 Ha
16
B1
0
α
1.64898 Ha
17
B2
0
α
2.06914 Ha
18
A1
0
α
2.13512 Ha
19
A1
0
α
3.96455 Ha
20
A1
1
β
-10.19367 Ha
21
A1
1
β
-0.59798 Ha
22
B2
1
β
-0.42912 Ha
23
A1
0
β
-0.06846 Ha
24
B1
0
β
-0.03756 Ha
25
A1
0
β
0.1317 Ha
26
B2
0
β
0.20303 Ha
27
A1
0
β
0.58546 Ha
28
B2
0
β
0.61147 Ha
29
B1
0
β
0.6173 Ha
30
A1
0
β
0.65462 Ha
31
B2
0
β
0.94613 Ha
32
A1
0
β
0.94761 Ha
33
A2
0
β
1.71104 Ha
34
A1
0
β
1.78851 Ha
35
B1
0
β
1.7962 Ha
36
B2
0
β
2.12931 Ha
37
A1
0
β
2.20227 Ha
38
A1
0
β
4.03691 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX