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)

585.69100

IR Intesity
(km/mol)

2.89500

Eigenvectors

Diff mu X
(Debye)

-0.26200

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.02575

0.00000

-0.02977

2

0.02575

0.00000

0.02977

3

-0.02902

0.00000

0.00872

4

-0.01564

0.00000

0.06308

5

-0.02902

0.00000

-0.00872

6

-0.01564

0.00000

-0.06308

7

-0.03435

0.00000

0.04758

8

-0.02529

0.00000

0.10146

9

-0.03435

0.00000

-0.04758

10

-0.02529

0.00000

-0.10146

11

-0.03795

0.00000

0.05075

12

-0.02908

0.00000

0.03205

13

-0.03795

0.00000

-0.05075

14

-0.02908

0.00000

-0.03205

15

0.04255

0.00000

0.00636

16

0.05436

0.00000

-0.02254

17

0.04255

0.00000

-0.00636

18

0.05436

0.00000

0.02254

19

-0.00358

0.00000

0.03450

20

-0.00358

0.00000

-0.03450

21

0.06048

0.00000

0.00792

22

0.06048

0.00000

-0.00792

23

0.04263

0.00000

-0.05648

24

0.05542

0.00000

-0.07123

25

0.04263

0.00000

0.05648

26

0.05542

0.00000

0.07123

27

-0.07996

0.00000

0.02687

28

-0.10935

0.00000

-0.01499

29

-0.07996

0.00000

-0.02687

30

-0.10935

0.00000

0.01499

31

-0.04769

0.00000

0.11466

32

-0.04769

0.00000

-0.11466

33

0.04109

0.00000

0.06087

34

0.04109

0.00000

-0.06087

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Theoretical spectral database of polycyclic aromatic hydrocarbons