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)

798.54700

IR Intesity
(km/mol)

16.05600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.61600

Eigenvectors

#

X

Y

Z

1

0.00037

0.00000

0.06323

2

-0.00037

0.00000

0.06323

3

0.01993

0.00000

0.02379

4

0.02528

0.00000

0.02533

5

-0.01993

0.00000

0.02379

6

-0.02528

0.00000

0.02533

7

0.04133

0.00000

-0.02361

8

0.04368

0.00000

-0.01987

9

-0.04133

0.00000

-0.02361

10

-0.04368

0.00000

-0.01987

11

0.04238

0.00000

-0.06554

12

0.04606

0.00000

-0.06725

13

-0.04238

0.00000

-0.06554

14

-0.04606

0.00000

-0.06725

15

-0.07607

0.00000

0.00692

16

-0.07961

0.00000

0.00524

17

0.07607

0.00000

0.00692

18

0.07961

0.00000

0.00524

19

-0.00040

0.00000

0.00285

20

0.00040

0.00000

0.00285

21

0.00296

0.00000

0.04459

22

-0.00296

0.00000

0.04459

23

-0.07603

0.00000

0.05507

24

-0.08129

0.00000

0.05760

25

0.07603

0.00000

0.05507

26

0.08129

0.00000

0.05760

27

0.11070

0.00000

-0.02705

28

0.11282

0.00000

-0.02846

29

-0.11070

0.00000

-0.02705

30

-0.11282

0.00000

-0.02846

31

-0.01540

0.00000

0.00905

32

0.01540

0.00000

0.00905

33

-0.02883

0.00000

-0.01470

34

0.02883

0.00000

-0.01470

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Theoretical spectral database of polycyclic aromatic hydrocarbons