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)

734.36100

IR Intesity
(km/mol)

6.58300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.39500

Eigenvectors

#

X

Y

Z

1

-0.02054

0.00000

-0.03224

2

0.02054

0.00000

-0.03224

3

0.00025

0.00000

-0.03472

4

-0.00689

0.00000

-0.03612

5

-0.00025

0.00000

-0.03472

6

0.00689

0.00000

-0.03612

7

0.02211

0.00000

0.00249

8

-0.03304

0.00000

-0.03404

9

-0.02211

0.00000

0.00249

10

0.03304

0.00000

-0.03404

11

0.00249

0.00000

-0.07347

12

-0.04416

0.00000

0.08180

13

-0.00249

0.00000

-0.07347

14

0.04416

0.00000

0.08180

15

-0.06630

0.00000

-0.03276

16

-0.00422

0.00000

0.04818

17

0.06630

0.00000

-0.03276

18

0.00422

0.00000

0.04818

19

-0.01060

0.00000

0.09468

20

0.01060

0.00000

0.09468

21

-0.02757

0.00000

0.01494

22

0.02757

0.00000

0.01494

23

-0.06654

0.00000

-0.02185

24

-0.00475

0.00000

-0.00041

25

0.06654

0.00000

-0.02185

26

0.00475

0.00000

-0.00041

27

0.00340

0.00000

-0.07321

28

-0.00486

0.00000

0.10664

29

-0.00340

0.00000

-0.07321

30

0.00486

0.00000

0.10664

31

0.03167

0.00000

-0.06625

32

-0.03167

0.00000

-0.06625

33

-0.06010

0.00000

0.07005

34

0.06010

0.00000

0.07005

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Theoretical spectral database of polycyclic aromatic hydrocarbons