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)

3217.19800

IR Intesity
(km/mol)

5.91600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.37400

Eigenvectors

#

X

Y

Z

1

0.00006

0.00000

-0.00005

2

-0.00006

0.00000

-0.00005

3

-0.00010

0.00000

0.00066

4

-0.00013

0.00000

0.00004

5

0.00010

0.00000

0.00066

6

0.00013

0.00000

0.00004

7

0.00208

0.00000

0.00211

8

-0.00155

0.00000

-0.00264

9

-0.00208

0.00000

0.00211

10

0.00155

0.00000

-0.00264

11

-0.00238

0.00000

0.00387

12

0.00362

0.00000

-0.00553

13

0.00238

0.00000

0.00387

14

-0.00362

0.00000

-0.00553

15

0.00120

0.00000

-0.00004

16

-0.00499

0.00000

0.00013

17

-0.00120

0.00000

-0.00004

18

0.00499

0.00000

0.00013

19

0.03435

0.00000

-0.05009

20

-0.03435

0.00000

-0.05009

21

-0.00012

0.00000

-0.00015

22

0.00012

0.00000

-0.00015

23

-0.01854

0.00000

-0.00023

24

0.05956

0.00000

0.00052

25

0.01854

0.00000

-0.00023

26

-0.05956

0.00000

0.00052

27

0.02412

0.00000

-0.04683

28

-0.03827

0.00000

0.06358

29

-0.02412

0.00000

-0.04683

30

0.03827

0.00000

0.06358

31

0.01517

0.00000

0.02889

32

-0.01517

0.00000

0.02889

33

-0.33677

0.00000

0.56942

34

0.33677

0.00000

0.56942

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Theoretical spectral database of polycyclic aromatic hydrocarbons