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)

1376.03700

IR Intesity
(km/mol)

86.09700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

1.42700

Eigenvectors

#

X

Y

Z

1

0.00238

0.00000

-0.02097

2

-0.00238

0.00000

-0.02097

3

0.06973

0.00000

0.01538

4

0.14983

0.00000

0.00219

5

-0.06973

0.00000

0.01538

6

-0.14983

0.00000

0.00219

7

-0.00353

0.00000

-0.02659

8

0.01555

0.00000

-0.01444

9

0.00353

0.00000

-0.02659

10

-0.01555

0.00000

-0.01444

11

-0.02740

0.00000

-0.00429

12

-0.02109

0.00000

0.02800

13

0.02740

0.00000

-0.00429

14

0.02109

0.00000

0.02800

15

-0.00140

0.00000

0.01226

16

0.01138

0.00000

0.00184

17

0.00140

0.00000

0.01226

18

-0.01138

0.00000

0.00184

19

-0.00538

0.00000

0.01010

20

0.00538

0.00000

0.01010

21

0.03914

0.00000

-0.02869

22

-0.03914

0.00000

-0.02869

23

-0.00104

0.00000

0.15711

24

0.00969

0.00000

-0.03704

25

0.00104

0.00000

0.15711

26

-0.00969

0.00000

-0.03704

27

0.02374

0.00000

0.02316

28

-0.08841

0.00000

-0.00829

29

-0.02374

0.00000

0.02316

30

0.08841

0.00000

-0.00829

31

-0.18652

0.00000

0.09636

32

0.18652

0.00000

0.09636

33

0.08981

0.00000

0.06899

34

-0.08981

0.00000

0.06899

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Theoretical spectral database of polycyclic aromatic hydrocarbons