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)

987.82200

IR Intesity
(km/mol)

0.08400

Eigenvectors

Diff mu X
(Debye)

-0.04500

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00128

0.00000

0.03677

2

0.00128

0.00000

-0.03677

3

0.08224

0.00000

0.01803

4

-0.07486

0.00000

-0.00001

5

0.08224

0.00000

-0.01803

6

-0.07486

0.00000

0.00001

7

-0.01471

0.00000

-0.00232

8

0.03371

0.00000

0.04548

9

-0.01471

0.00000

0.00232

10

0.03371

0.00000

-0.04548

11

-0.05641

0.00000

0.04181

12

0.04475

0.00000

-0.04717

13

-0.05641

0.00000

-0.04181

14

0.04475

0.00000

0.04717

15

0.05520

0.00000

-0.01945

16

-0.07376

0.00000

0.00458

17

0.05520

0.00000

0.01945

18

-0.07376

0.00000

-0.00458

19

0.01184

0.00000

-0.03648

20

0.01184

0.00000

0.03648

21

-0.00469

0.00000

-0.01673

22

-0.00469

0.00000

0.01673

23

0.05647

0.00000

-0.09993

24

-0.07669

0.00000

0.07513

25

0.05647

0.00000

0.09993

26

-0.07669

0.00000

-0.07513

27

-0.12492

0.00000

0.00364

28

0.06932

0.00000

-0.03326

29

-0.12492

0.00000

-0.00364

30

0.06932

0.00000

0.03326

31

0.03306

0.00000

0.04490

32

0.03306

0.00000

-0.04490

33

-0.01203

0.00000

-0.05119

34

-0.01203

0.00000

0.05119

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Theoretical spectral database of polycyclic aromatic hydrocarbons