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)

653.94100

IR Intesity
(km/mol)

0.33700

Eigenvectors

Diff mu X
(Debye)

-0.08900

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00427

0.00000

0.08261

2

0.00427

0.00000

-0.08261

3

0.07687

0.00000

0.03827

4

-0.08483

0.00000

-0.03861

5

0.07687

0.00000

-0.03827

6

-0.08483

0.00000

0.03861

7

0.01585

0.00000

0.00421

8

-0.02102

0.00000

0.00885

9

0.01585

0.00000

-0.00421

10

-0.02102

0.00000

-0.00885

11

0.00963

0.00000

-0.01659

12

-0.00462

0.00000

0.06858

13

0.00963

0.00000

0.01659

14

-0.00462

0.00000

-0.06858

15

-0.03754

0.00000

0.01169

16

0.07323

0.00000

0.01859

17

-0.03754

0.00000

-0.01169

18

0.07323

0.00000

-0.01859

19

-0.04618

0.00000

0.02212

20

-0.04618

0.00000

-0.02212

21

0.00872

0.00000

0.03392

22

0.00872

0.00000

-0.03392

23

-0.03759

0.00000

0.02573

24

0.07355

0.00000

0.00442

25

-0.03759

0.00000

-0.02573

26

0.07355

0.00000

-0.00442

27

0.03872

0.00000

0.00087

28

-0.03354

0.00000

0.05122

29

0.03872

0.00000

-0.00087

30

-0.03354

0.00000

-0.05122

31

0.06796

0.00000

-0.03834

32

0.06796

0.00000

0.03834

33

-0.04218

0.00000

0.02416

34

-0.04218

0.00000

-0.02416

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Theoretical spectral database of polycyclic aromatic hydrocarbons