Benzo[g,h,i]perylene (C22H12)

General Molecule Info

Charge: 2

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/q+2

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)

1123.14700

IR Intesity
(km/mol)

0.51900

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.11100

Eigenvectors

#

X

Y

Z

1

-0.01228

0.00000

-0.02231

2

0.01228

0.00000

-0.02231

3

-0.01243

0.00000

0.02021

4

0.00907

0.00000

-0.04734

5

0.01243

0.00000

0.02021

6

-0.00907

0.00000

-0.04734

7

-0.00807

0.00000

0.04334

8

0.06822

0.00000

0.05852

9

0.00807

0.00000

0.04334

10

-0.06822

0.00000

0.05852

11

0.02436

0.00000

-0.00680

12

-0.01810

0.00000

0.05416

13

-0.02436

0.00000

-0.00680

14

0.01810

0.00000

0.05416

15

-0.00251

0.00000

-0.00204

16

-0.08321

0.00000

-0.04472

17

0.00251

0.00000

-0.00204

18

0.08321

0.00000

-0.04472

19

0.02227

0.00000

-0.02974

20

-0.02227

0.00000

-0.02974

21

-0.02920

0.00000

-0.01974

22

0.02920

0.00000

-0.01974

23

-0.00367

0.00000

0.10580

24

-0.08674

0.00000

-0.25882

25

0.00367

0.00000

0.10580

26

0.08674

0.00000

-0.25882

27

-0.01797

0.00000

-0.03123

28

0.02928

0.00000

0.08987

29

0.01797

0.00000

-0.03123

30

-0.02928

0.00000

0.08987

31

0.17111

0.00000

0.01003

32

-0.17111

0.00000

0.01003

33

0.15337

0.00000

0.04226

34

-0.15337

0.00000

0.04226

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons