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)

-461.42730

Description
S0

Multiplicity
1

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)

0.09388
b
(cm-1)

0.02232
c
(cm-1)

0.01803

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)

3217.33200

IR Intesity
(km/mol)

56.10200

Eigenvectors

Diff mu X
(Debye)

-1.15200

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00170

0.00027

0.00000

2

0.00170

0.00027

0.00000

3

0.00170

-0.00027

0.00000

4

0.00170

-0.00027

0.00000

5

-0.00035

-0.03088

0.00000

6

-0.00035

-0.03088

0.00000

7

-0.00035

0.03087

0.00000

8

-0.00035

0.03088

0.00000

9

-0.02591

-0.01508

0.00000

10

-0.02592

-0.01508

0.00000

11

-0.02591

0.01508

0.00000

12

-0.02591

0.01508

0.00000

13

0.00697

0.34460

0.00000

14

0.00697

0.34464

0.00000

15

0.00697

-0.34453

0.00000

16

0.00697

-0.34454

0.00000

17

0.28549

0.16026

0.00000

18

0.28550

0.16027

0.00000

19

0.28547

-0.16025

0.00000

20

0.28547

-0.16025

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons