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)

373.73700

IR Intesity
(km/mol)

2.03500

Eigenvectors

Diff mu X
(Debye)

0.21900

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.01153

0.00000

0.03328

2

0.01153

0.00000

-0.03328

3

-0.02670

0.00000

0.02872

4

0.04492

0.00000

-0.03299

5

-0.02670

0.00000

-0.02872

6

0.04492

0.00000

0.03299

7

-0.05601

0.00000

0.03355

8

0.05364

0.00000

-0.04802

9

-0.05601

0.00000

-0.03355

10

0.05364

0.00000

0.04802

11

-0.05942

0.00000

0.04604

12

0.05852

0.00000

-0.05869

13

-0.05942

0.00000

-0.04604

14

0.05852

0.00000

0.05869

15

-0.02863

0.00000

0.03428

16

0.04016

0.00000

-0.04748

17

-0.02863

0.00000

-0.03428

18

0.04016

0.00000

0.04748

19

-0.05387

0.00000

0.02296

20

-0.05387

0.00000

-0.02296

21

0.01330

0.00000

0.04933

22

0.01330

0.00000

-0.04933

23

-0.02860

0.00000

-0.00789

24

0.04013

0.00000

-0.02179

25

-0.02860

0.00000

0.00789

26

0.04013

0.00000

0.02179

27

-0.06228

0.00000

0.04498

28

0.06196

0.00000

-0.05728

29

-0.06228

0.00000

-0.04498

30

0.06196

0.00000

0.05728

31

0.04931

0.00000

-0.04609

32

0.04931

0.00000

0.04609

33

-0.03012

0.00000

0.03696

34

-0.03012

0.00000

-0.03696

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons