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)

-843.92758

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.01471
b
(cm-1)

0.01120
c
(cm-1)

0.00636

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.46112

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1060.21100

IR Intesity
(km/mol)

0.00000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00025

0.00000

2

0.00000

-0.00025

0.00000

3

0.00000

0.00393

0.00000

4

0.00000

-0.00352

0.00000

5

0.00000

-0.00393

0.00000

6

0.00000

0.00352

0.00000

7

0.00000

0.02109

0.00000

8

0.00000

0.02655

0.00000

9

0.00000

-0.02109

0.00000

10

0.00000

-0.02655

0.00000

11

0.00000

-0.04528

0.00000

12

0.00000

-0.04042

0.00000

13

0.00000

0.04528

0.00000

14

0.00000

0.04042

0.00000

15

0.00000

0.03424

0.00000

16

0.00000

0.01871

0.00000

17

0.00000

-0.03424

0.00000

18

0.00000

-0.01871

0.00000

19

0.00000

-0.08344

0.00000

20

0.00000

0.08344

0.00000

21

0.00000

-0.00394

0.00000

22

0.00000

0.00394

0.00000

23

0.00000

-0.16236

0.00000

24

0.00000

-0.08723

0.00000

25

0.00000

0.16235

0.00000

26

0.00000

0.08722

0.00000

27

0.00000

0.22246

0.00000

28

0.00000

0.20982

0.00000

29

0.00000

-0.22245

0.00000

30

0.00000

-0.20982

0.00000

31

0.00000

-0.12246

0.00000

32

0.00000

0.12246

0.00000

33

0.00000

0.44106

0.00000

34

0.00000

-0.44106

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons