WebMO Job Summary
30: CF2 Triplet, Molecular Orbitals - Gaussian
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Calculated Quantities
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Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
CF
2
(3)
Symmetry
C2V
Basis
6-31G(d)
UB3LYP Energy
-237.606549278 Hartree
Dipole Moment
0.3069 Debye
Server
10.50.25.25 (15966)
CPU time
2.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
126.2341215
4.21071705213
b
10.0962386
0.33677426935
c
9.3485399
0.31183372532
Partial Charges
Atom
Symbol
Charge
1
C
0.389408
2
F
-0.194704
3
F
-0.194704
Molecular Orbitals
Show all
Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1
1
α
-24.76018 Ha
2
B2
1
α
-24.76018 Ha
46
B2
1
β
-24.75164 Ha
47
A1
1
β
-24.75164 Ha
3
A1
1
α
-10.36228 Ha
48
A1
1
β
-10.33119 Ha
4
A1
1
α
-1.29294 Ha
49
A1
1
β
-1.27151 Ha
5
B2
1
α
-1.24964 Ha
50
B2
1
β
-1.23031 Ha
6
A1
1
α
-0.6887 Ha
51
A1
1
β
-0.64771 Ha
7
B2
1
α
-0.58864 Ha
52
B2
1
β
-0.56337 Ha
8
B1
1
α
-0.53531 Ha
9
A1
1
α
-0.53135 Ha
53
A1
1
β
-0.49545 Ha
54
B1
1
β
-0.49222 Ha
10
A2
1
α
-0.46658 Ha
11
B2
1
α
-0.44858 Ha
55
A2
1
β
-0.43879 Ha
56
B2
1
β
-0.43659 Ha
12
A1
1
α
-0.34068 Ha
13
B1
1
α
-0.19832 Ha
57
A1
0
β
-0.14216 Ha
58
B1
0
β
-0.00214 Ha
14
A1
0
α
0.13969 Ha
59
A1
0
β
0.18055 Ha
15
B2
0
α
0.18694 Ha
60
B2
0
β
0.23344 Ha
16
B1
0
α
0.48195 Ha
17
A1
0
α
0.48419 Ha
18
B2
0
α
0.50677 Ha
61
A1
0
β
0.51759 Ha
19
A1
0
α
0.52885 Ha
62
B2
0
β
0.52992 Ha
63
B1
0
β
0.55414 Ha
64
A1
0
β
0.5909 Ha
20
B2
0
α
1.05442 Ha
21
A1
0
α
1.05561 Ha
65
A1
0
β
1.06331 Ha
66
B2
0
β
1.06609 Ha
22
A2
0
α
1.13397 Ha
67
A2
0
β
1.15497 Ha
23
A1
0
α
1.17016 Ha
68
A1
0
β
1.19681 Ha
24
B1
0
α
1.22874 Ha
69
B1
0
β
1.25836 Ha
25
B2
0
α
1.28776 Ha
70
B2
0
β
1.29444 Ha
26
A2
0
α
1.4091 Ha
27
A1
0
α
1.42336 Ha
71
A2
0
β
1.44252 Ha
28
B1
0
α
1.46472 Ha
72
A1
0
β
1.47265 Ha
73
B1
0
β
1.53333 Ha
29
A1
0
α
1.6068 Ha
74
A1
0
β
1.63169 Ha
30
B2
0
α
1.66396 Ha
75
B2
0
β
1.67564 Ha
31
B2
0
α
1.75822 Ha
76
B2
0
β
1.7692 Ha
32
A2
0
α
1.80431 Ha
77
A2
0
β
1.8097 Ha
33
B1
0
α
1.82287 Ha
78
B1
0
β
1.83991 Ha
34
B2
0
α
1.86576 Ha
79
B2
0
β
1.87165 Ha
35
A1
0
α
1.872 Ha
80
A1
0
β
1.88289 Ha
36
A1
0
α
2.02885 Ha
81
A1
0
β
2.10791 Ha
37
B2
0
α
2.30251 Ha
38
B1
0
α
2.31238 Ha
82
B2
0
β
2.34973 Ha
83
B1
0
β
2.36635 Ha
39
A2
0
α
2.52965 Ha
84
A2
0
β
2.5873 Ha
40
A1
0
α
2.69131 Ha
85
A1
0
β
2.72581 Ha
41
B2
0
α
2.92566 Ha
86
B2
0
β
2.94376 Ha
42
A1
0
α
3.04014 Ha
87
A1
0
β
3.06201 Ha
43
A1
0
α
4.05532 Ha
44
B2
0
α
4.06452 Ha
88
B2
0
β
4.07367 Ha
89
A1
0
β
4.09776 Ha
45
A1
0
α
4.175 Ha
90
A1
0
β
4.2191 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION.