WebMO Job Summary

315: H6B2, 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 B2H6
Symmetry D2H
Basis 6-31G(d)
RB3LYP Energy -53.2882839047 Hartree
Dipole Moment 0.0000 Debye
Server localhost (647)
CPU time 1.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 80.3637584 2.68064643574
b 18.1936911 0.60687621101
c 16.7163805 0.55759843365

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 AG 2 - -6.76982 Ha
2 B3U 2 - -6.76955 Ha
3 AG 2 - -0.66685 Ha
4 B3U 2 - -0.4588 Ha
5 B1U 2 - -0.42655 Ha
6 B2U 2 - -0.38657 Ha
7 AG 2 - -0.37336 Ha
8 B1G 2 - -0.32874 Ha
9 B2G 0 - -0.0297 Ha
10 AG 0 - 0.07705 Ha
11 B2U 0 - 0.14238 Ha
12 B3U 0 - 0.14987 Ha
13 AG 0 - 0.17575 Ha
14 B3U 0 - 0.20337 Ha
15 B1U 0 - 0.20826 Ha
16 B1G 0 - 0.278 Ha
17 AG 0 - 0.36351 Ha
18 B1U 0 - 0.37065 Ha
19 B2U 0 - 0.373 Ha
20 B3U 0 - 0.43121 Ha
21 B2G 0 - 0.46315 Ha
22 B1G 0 - 0.66695 Ha
23 AG 0 - 0.70101 Ha
24 B3U 0 - 0.73585 Ha
25 AG 0 - 0.82267 Ha
26 B1U 0 - 0.82949 Ha
27 B2U 0 - 0.88219 Ha
28 B3U 0 - 0.9263 Ha
29 B1G 0 - 0.95485 Ha
30 AG 0 - 0.98021 Ha
31 B3G 0 - 1.15762 Ha
32 AU 0 - 1.2912 Ha
33 AG 0 - 1.34142 Ha
34 B2G 0 - 1.56371 Ha
35 B2U 0 - 1.60377 Ha
36 B1U 0 - 1.70365 Ha
37 B3U 0 - 1.70712 Ha
38 AG 0 - 1.90678 Ha
39 B1G 0 - 1.954 Ha
40 B3U 0 - 1.95551 Ha
41 AG 0 - 3.46305 Ha
42 B3U 0 - 3.49085 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Quote

THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161