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)

1434.65700

IR Intesity
(km/mol)

18.90600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.66900

Eigenvectors

#

X

Y

Z

1

0.04631

0.00000

0.07293

2

-0.04631

0.00000

0.07293

3

0.03598

0.00000

-0.08655

4

0.03136

0.00000

-0.03580

5

-0.03598

0.00000

-0.08655

6

-0.03136

0.00000

-0.03580

7

-0.04855

0.00000

0.07504

8

-0.00484

0.00000

0.00219

9

0.04855

0.00000

0.07504

10

0.00484

0.00000

0.00219

11

0.04084

0.00000

0.03539

12

-0.00275

0.00000

0.01086

13

-0.04084

0.00000

0.03539

14

0.00275

0.00000

0.01086

15

-0.00844

0.00000

-0.06680

16

-0.00631

0.00000

-0.00858

17

0.00844

0.00000

-0.06680

18

0.00631

0.00000

-0.00858

19

-0.03170

0.00000

-0.02088

20

0.03170

0.00000

-0.02088

21

-0.04732

0.00000

0.00427

22

0.04732

0.00000

0.00427

23

-0.01048

0.00000

0.06148

24

-0.00934

0.00000

0.11250

25

0.01048

0.00000

0.06148

26

0.00934

0.00000

0.11250

27

0.05518

0.00000

0.04667

28

-0.01536

0.00000

0.00483

29

-0.05518

0.00000

0.04667

30

0.01536

0.00000

0.00483

31

-0.08437

0.00000

0.04567

32

0.08437

0.00000

0.04567

33

-0.09993

0.00000

-0.05755

34

0.09993

0.00000

-0.05755

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Theoretical spectral database of polycyclic aromatic hydrocarbons