Biphenylene (C12H8)

General Molecule Info

Charge: 2

Inchi:1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H/q+2

Electronic States

Energy
(eV)

-461.16789

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Rotational Constants

a
(cm-1)

0.09098
b
(cm-1)

0.02284
c
(cm-1)

0.01826

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

476.82200

IR Intesity
(km/mol)

0.00000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.11005

2

0.00000

0.00000

-0.11005

3

0.00000

0.00000

-0.11005

4

0.00000

0.00000

0.11005

5

0.00000

0.00000

-0.05043

6

0.00000

0.00000

0.05043

7

0.00000

0.00000

0.05043

8

0.00000

0.00000

-0.05043

9

0.00000

0.00000

0.02241

10

0.00000

0.00000

-0.02241

11

0.00000

0.00000

-0.02241

12

0.00000

0.00000

0.02241

13

0.00000

0.00000

-0.25733

14

0.00000

0.00000

0.25733

15

0.00000

0.00000

0.25733

16

0.00000

0.00000

-0.25733

17

0.00000

0.00000

-0.03724

18

0.00000

0.00000

0.03724

19

0.00000

0.00000

0.03724

20

0.00000

0.00000

-0.03724

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Theoretical spectral database of polycyclic aromatic hydrocarbons