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)

463.84700

IR Intesity
(km/mol)

1.12700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.16300

Eigenvectors

#

X

Y

Z

1

0.00279

0.00000

0.00707

2

-0.00279

0.00000

0.00707

3

-0.01001

0.00000

0.05636

4

0.01349

0.00000

-0.02138

5

0.01001

0.00000

0.05636

6

-0.01349

0.00000

-0.02138

7

-0.03520

0.00000

0.07114

8

0.05608

0.00000

-0.01761

9

0.03520

0.00000

0.07114

10

-0.05608

0.00000

-0.01761

11

-0.05212

0.00000

-0.01046

12

0.06722

0.00000

-0.04403

13

0.05212

0.00000

-0.01046

14

-0.06722

0.00000

-0.04403

15

-0.01490

0.00000

-0.04604

16

0.04587

0.00000

-0.03613

17

0.01490

0.00000

-0.04604

18

-0.04587

0.00000

-0.03613

19

-0.00860

0.00000

0.08798

20

0.00860

0.00000

0.08798

21

-0.00895

0.00000

-0.04055

22

0.00895

0.00000

-0.04055

23

-0.01597

0.00000

-0.06538

24

0.04601

0.00000

0.00069

25

0.01597

0.00000

-0.06538

26

-0.04601

0.00000

0.00069

27

-0.11382

0.00000

-0.04359

28

0.06133

0.00000

-0.04942

29

0.11382

0.00000

-0.04359

30

-0.06133

0.00000

-0.04942

31

0.04890

0.00000

-0.01595

32

-0.04890

0.00000

-0.01595

33

0.00549

0.00000

0.09824

34

-0.00549

0.00000

0.09824

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Theoretical spectral database of polycyclic aromatic hydrocarbons