WebMO Job Summary
93: C3H3plus, 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
C
3
H
3
(1+)
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-115.733844963 Hartree
Dipole Moment
0.0000 Debye
Server
10.50.25.25 (23576)
CPU time
2.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
30.6349393
1.02187158091
b
30.6349393
1.02187158091
c
15.3174696
0.51093578878
Molecular Orbitals
Show all
Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1'
2
-
-10.53167 Ha
2
E'
2
-
-10.53061 Ha
3
E'
2
-
-10.53061 Ha
4
A1'
2
-
-1.2232 Ha
5
E'
2
-
-0.86047 Ha
6
E'
2
-
-0.86047 Ha
7
A1'
2
-
-0.80218 Ha
8
A2"
2
-
-0.66328 Ha
9
E'
2
-
-0.63998 Ha
10
E'
2
-
-0.63998 Ha
11
E"
0
-
-0.29236 Ha
12
E"
0
-
-0.29236 Ha
13
A1'
0
-
-0.10946 Ha
14
E'
0
-
-0.10194 Ha
15
E'
0
-
-0.10194 Ha
16
A2'
0
-
-0.07607 Ha
17
E'
0
-
0.05839 Ha
18
E'
0
-
0.05839 Ha
19
A1'
0
-
0.20474 Ha
20
A2"
0
-
0.24436 Ha
21
E'
0
-
0.29046 Ha
22
E'
0
-
0.29046 Ha
23
E"
0
-
0.35116 Ha
24
E"
0
-
0.35116 Ha
25
A2'
0
-
0.45613 Ha
26
A1'
0
-
0.46298 Ha
27
E'
0
-
0.57315 Ha
28
E'
0
-
0.57315 Ha
29
A1'
0
-
0.68791 Ha
30
E'
0
-
0.71504 Ha
31
E'
0
-
0.71504 Ha
32
E'
0
-
1.00767 Ha
33
E'
0
-
1.00767 Ha
34
A2"
0
-
1.02076 Ha
35
E"
0
-
1.19146 Ha
36
E"
0
-
1.19146 Ha
37
A1'
0
-
1.25194 Ha
38
E'
0
-
1.578 Ha
39
E'
0
-
1.578 Ha
40
A1"
0
-
1.86188 Ha
41
A1'
0
-
1.90824 Ha
42
E'
0
-
2.01928 Ha
43
E'
0
-
2.01928 Ha
44
E"
0
-
2.0579 Ha
45
E"
0
-
2.0579 Ha
46
E'
0
-
2.51261 Ha
47
E'
0
-
2.51261 Ha
48
A2'
0
-
2.56926 Ha
49
A1'
0
-
3.7958 Ha
50
E'
0
-
4.0275 Ha
51
E'
0
-
4.0275 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL