Benzo[g,h,i]perylene (C22H12)

General Molecule Info

Charge: 0

Inchi:1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H

Electronic States

Energy
(eV)

-844.31798

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - NONE

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1035.78100

IR Intesity
(km/mol)

0.13500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.05700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00048

0.00000

2

0.00000

0.00048

0.00000

3

0.00000

0.00062

0.00000

4

0.00000

0.00198

0.00000

5

0.00000

0.00062

0.00000

6

0.00000

0.00198

0.00000

7

0.00000

0.01742

0.00000

8

0.00000

-0.02393

0.00000

9

0.00000

0.01742

0.00000

10

0.00000

-0.02393

0.00000

11

0.00000

-0.07306

0.00000

12

0.00000

0.03096

0.00000

13

0.00000

-0.07306

0.00000

14

0.00000

0.03096

0.00000

15

0.00000

0.06957

0.00000

16

0.00000

-0.00371

0.00000

17

0.00000

0.06957

0.00000

18

0.00000

-0.00371

0.00000

19

0.00000

-0.01023

0.00000

20

0.00000

-0.01023

0.00000

21

0.00000

-0.01383

0.00000

22

0.00000

-0.01383

0.00000

23

0.00000

-0.37513

0.00000

24

0.00000

0.02948

0.00000

25

0.00000

-0.37513

0.00000

26

0.00000

0.02948

0.00000

27

0.00000

0.39415

0.00000

28

0.00000

-0.18127

0.00000

29

0.00000

0.39415

0.00000

30

0.00000

-0.18127

0.00000

31

0.00000

0.13238

0.00000

32

0.00000

0.13238

0.00000

33

0.00000

0.04481

0.00000

34

0.00000

0.04481

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons