WebMO Job Summary

30: CF2 Triplet, Molecular Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry CF2(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

Orbital Symmetry Occupancy Spin Energy Actions
1 A1 1 α -24.76018 Ha
2 B2 1 α -24.76018 Ha
3 A1 1 α -10.36228 Ha
4 A1 1 α -1.29294 Ha
5 B2 1 α -1.24964 Ha
6 A1 1 α -0.6887 Ha
7 B2 1 α -0.58864 Ha
8 B1 1 α -0.53531 Ha
9 A1 1 α -0.53135 Ha
10 A2 1 α -0.46658 Ha
11 B2 1 α -0.44858 Ha
12 A1 1 α -0.34068 Ha
13 B1 1 α -0.19832 Ha
14 A1 0 α 0.13969 Ha
15 B2 0 α 0.18694 Ha
16 B1 0 α 0.48195 Ha
17 A1 0 α 0.48419 Ha
18 B2 0 α 0.50677 Ha
19 A1 0 α 0.52885 Ha
20 B2 0 α 1.05442 Ha
21 A1 0 α 1.05561 Ha
22 A2 0 α 1.13397 Ha
23 A1 0 α 1.17016 Ha
24 B1 0 α 1.22874 Ha
25 B2 0 α 1.28776 Ha
26 A2 0 α 1.4091 Ha
27 A1 0 α 1.42336 Ha
28 B1 0 α 1.46472 Ha
29 A1 0 α 1.6068 Ha
30 B2 0 α 1.66396 Ha
31 B2 0 α 1.75822 Ha
32 A2 0 α 1.80431 Ha
33 B1 0 α 1.82287 Ha
34 B2 0 α 1.86576 Ha
35 A1 0 α 1.872 Ha
36 A1 0 α 2.02885 Ha
37 B2 0 α 2.30251 Ha
38 B1 0 α 2.31238 Ha
39 A2 0 α 2.52965 Ha
40 A1 0 α 2.69131 Ha
41 B2 0 α 2.92566 Ha
42 A1 0 α 3.04014 Ha
43 A1 0 α 4.05532 Ha
44 B2 0 α 4.06452 Ha
45 A1 0 α 4.175 Ha
46 B2 1 β -24.75164 Ha
47 A1 1 β -24.75164 Ha
48 A1 1 β -10.33119 Ha
49 A1 1 β -1.27151 Ha
50 B2 1 β -1.23031 Ha
51 A1 1 β -0.64771 Ha
52 B2 1 β -0.56337 Ha
53 A1 1 β -0.49545 Ha
54 B1 1 β -0.49222 Ha
55 A2 1 β -0.43879 Ha
56 B2 1 β -0.43659 Ha
57 A1 0 β -0.14216 Ha
58 B1 0 β -0.00214 Ha
59 A1 0 β 0.18055 Ha
60 B2 0 β 0.23344 Ha
61 A1 0 β 0.51759 Ha
62 B2 0 β 0.52992 Ha
63 B1 0 β 0.55414 Ha
64 A1 0 β 0.5909 Ha
65 A1 0 β 1.06331 Ha
66 B2 0 β 1.06609 Ha
67 A2 0 β 1.15497 Ha
68 A1 0 β 1.19681 Ha
69 B1 0 β 1.25836 Ha
70 B2 0 β 1.29444 Ha
71 A2 0 β 1.44252 Ha
72 A1 0 β 1.47265 Ha
73 B1 0 β 1.53333 Ha
74 A1 0 β 1.63169 Ha
75 B2 0 β 1.67564 Ha
76 B2 0 β 1.7692 Ha
77 A2 0 β 1.8097 Ha
78 B1 0 β 1.83991 Ha
79 B2 0 β 1.87165 Ha
80 A1 0 β 1.88289 Ha
81 A1 0 β 2.10791 Ha
82 B2 0 β 2.34973 Ha
83 B1 0 β 2.36635 Ha
84 A2 0 β 2.5873 Ha
85 A1 0 β 2.72581 Ha
86 B2 0 β 2.94376 Ha
87 A1 0 β 3.06201 Ha
88 B2 0 β 4.07367 Ha
89 A1 0 β 4.09776 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.