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)

1474.45700

IR Intesity
(km/mol)

1.08700

Eigenvectors

Diff mu X
(Debye)

-0.16000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.02054

0.00000

-0.00029

2

0.02054

0.00000

0.00029

3

-0.01252

0.00000

-0.00159

4

-0.01007

0.00000

0.00165

5

-0.01252

0.00000

0.00159

6

-0.01007

0.00000

-0.00165

7

0.02891

0.00000

0.01828

8

0.00181

0.00000

-0.00133

9

0.02891

0.00000

-0.01828

10

0.00181

0.00000

0.00133

11

0.05805

0.00000

0.02999

12

0.00619

0.00000

-0.00886

13

0.05805

0.00000

-0.02999

14

0.00619

0.00000

0.00886

15

-0.03642

0.00000

0.01783

16

-0.00105

0.00000

0.01774

17

-0.03642

0.00000

-0.01783

18

-0.00105

0.00000

-0.01774

19

-0.06030

0.00000

-0.07888

20

-0.06030

0.00000

0.07888

21

-0.00069

0.00000

-0.01647

22

-0.00069

0.00000

0.01647

23

-0.04222

0.00000

-0.16618

24

0.00114

0.00000

-0.08848

25

-0.04222

0.00000

0.16618

26

0.00114

0.00000

0.08848

27

-0.23236

0.00000

-0.13729

28

-0.03403

0.00000

-0.03415

29

-0.23236

0.00000

0.13729

30

-0.03403

0.00000

0.03415

31

0.00083

0.00000

-0.00243

32

0.00083

0.00000

0.00243

33

0.37262

0.00000

0.16291

34

0.37262

0.00000

-0.16291

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Theoretical spectral database of polycyclic aromatic hydrocarbons