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)

-460.72462

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)

0.08750
b
(cm-1)

0.02328
c
(cm-1)

0.01839

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)

1513.67900

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

0.02843

0.02416

0.00000

2

-0.02843

-0.02415

0.00000

3

0.02844

-0.02415

0.00000

4

-0.02844

0.02414

0.00000

5

-0.04591

-0.04209

0.00000

6

0.04591

0.04209

0.00000

7

-0.04591

0.04208

0.00000

8

0.04591

-0.04208

0.00000

9

0.10253

0.04227

0.00000

10

-0.10254

-0.04227

0.00000

11

0.10254

-0.04227

0.00000

12

-0.10254

0.04227

0.00000

13

-0.05107

0.00564

0.00000

14

0.05107

-0.00563

0.00000

15

-0.05108

-0.00562

0.00000

16

0.05108

0.00561

0.00000

17

-0.16522

-0.09433

0.00000

18

0.16523

0.09433

0.00000

19

-0.16525

0.09435

0.00000

20

0.16526

-0.09435

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons