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)

1446.31100

IR Intesity
(km/mol)

18.48100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.66100

Eigenvectors

#

X

Y

Z

1

-0.04785

0.00000

-0.01844

2

0.04785

0.00000

-0.01844

3

0.00371

0.00000

-0.03930

4

0.00756

0.00000

0.03784

5

-0.00371

0.00000

-0.03930

6

-0.00756

0.00000

0.03784

7

-0.02668

0.00000

0.07558

8

-0.03528

0.00000

-0.00870

9

0.02668

0.00000

0.07558

10

0.03528

0.00000

-0.00870

11

0.00997

0.00000

-0.03284

12

0.03801

0.00000

0.01838

13

-0.00997

0.00000

-0.03284

14

-0.03801

0.00000

0.01838

15

-0.02358

0.00000

0.02059

16

0.01977

0.00000

-0.04397

17

0.02358

0.00000

0.02059

18

-0.01977

0.00000

-0.04397

19

-0.04065

0.00000

-0.02377

20

0.04065

0.00000

-0.02377

21

0.11103

0.00000

0.02944

22

-0.11103

0.00000

0.02944

23

-0.02234

0.00000

0.08612

24

0.02199

0.00000

-0.10129

25

0.02234

0.00000

0.08612

26

-0.02199

0.00000

-0.10129

27

0.09566

0.00000

0.01575

28

-0.03505

0.00000

-0.02633

29

-0.09566

0.00000

0.01575

30

0.03505

0.00000

-0.02633

31

0.17219

0.00000

-0.12111

32

-0.17219

0.00000

-0.12111

33

-0.05529

0.00000

-0.02959

34

0.05529

0.00000

-0.02959

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Theoretical spectral database of polycyclic aromatic hydrocarbons