WebMO Job Summary

292: C4H8 bis ethylene group, 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 C4H8
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -157.117137671 Hartree
Dipole Moment 0.5778 Debye
Server localhost (1624)
CPU time 3.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 12.3847636 0.41311124645
b 3.9478562 0.13168630813
c 3.1503958 0.10508589245

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 B1 2 - -10.18471 Ha
2 A1 2 - -10.1847 Ha
3 A2 2 - -10.1842 Ha
4 B2 2 - -10.18419 Ha
5 A1 2 - -0.7434 Ha
6 B1 2 - -0.72716 Ha
7 B2 2 - -0.59011 Ha
8 A2 2 - -0.57441 Ha
9 A1 2 - -0.46324 Ha
10 B1 2 - -0.43424 Ha
11 A1 2 - -0.41086 Ha
12 B1 2 - -0.39938 Ha
13 B2 2 - -0.36507 Ha
14 A2 2 - -0.33723 Ha
15 A1 2 - -0.27414 Ha
16 B1 2 - -0.2155 Ha
17 B2 0 - -0.03348 Ha
18 A2 0 - 0.02553 Ha
19 A1 0 - 0.09507 Ha
20 A1 0 - 0.13502 Ha
21 B2 0 - 0.13682 Ha
22 B1 0 - 0.15154 Ha
23 A2 0 - 0.19208 Ha
24 B1 0 - 0.19934 Ha
25 B2 0 - 0.23079 Ha
26 A2 0 - 0.289 Ha
27 B2 0 - 0.29525 Ha
28 A2 0 - 0.34701 Ha
29 A1 0 - 0.46182 Ha
30 A1 0 - 0.52461 Ha
31 A1 0 - 0.53903 Ha
32 B1 0 - 0.54153 Ha
33 B1 0 - 0.59154 Ha
34 B2 0 - 0.59993 Ha
35 A1 0 - 0.65827 Ha
36 B1 0 - 0.66123 Ha
37 A2 0 - 0.67083 Ha
38 B2 0 - 0.68669 Ha
39 A2 0 - 0.73513 Ha
40 B2 0 - 0.82224 Ha
41 A1 0 - 0.8566 Ha
42 B1 0 - 0.86095 Ha
43 A2 0 - 0.89025 Ha
44 B1 0 - 0.9281 Ha
45 A1 0 - 0.94407 Ha
46 B2 0 - 0.9527 Ha
47 A2 0 - 0.96053 Ha
48 B2 0 - 0.97538 Ha
49 B2 0 - 1.04411 Ha
50 B1 0 - 1.07605 Ha
51 A2 0 - 1.13124 Ha
52 A1 0 - 1.45727 Ha
53 B1 0 - 1.46162 Ha
54 A1 0 - 1.55598 Ha
55 A2 0 - 1.58084 Ha
56 B1 0 - 1.61915 Ha
57 A1 0 - 1.89079 Ha
58 B1 0 - 1.89383 Ha
59 A2 0 - 1.91395 Ha
60 B2 0 - 1.97377 Ha
61 A1 0 - 2.0068 Ha
62 B1 0 - 2.04487 Ha
63 A1 0 - 2.0477 Ha
64 B1 0 - 2.07232 Ha
65 B2 0 - 2.15865 Ha
66 A2 0 - 2.16667 Ha
67 B2 0 - 2.36141 Ha
68 A2 0 - 2.44613 Ha
69 B2 0 - 2.63375 Ha
70 B2 0 - 2.65846 Ha
71 A2 0 - 2.65868 Ha
72 A2 0 - 2.71081 Ha
73 A1 0 - 4.0495 Ha
74 B1 0 - 4.19661 Ha
75 B2 0 - 4.24898 Ha
76 A2 0 - 4.3965 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Quote

EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981