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)

-844.55947

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)

0.01492
b
(cm-1)

0.01107
c
(cm-1)

0.00636

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.02343

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

400.23800

IR Intesity
(km/mol)

0.08900

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.04600

Eigenvectors

#

X

Y

Z

1

-0.05901

0.00000

0.02024

2

0.05901

0.00000

0.02024

3

-0.01756

0.00000

-0.01095

4

0.01173

0.00000

0.05468

5

0.01756

0.00000

-0.01094

6

-0.01173

0.00000

0.05468

7

-0.04221

0.00000

-0.03227

8

0.00001

0.00000

0.05112

9

0.04222

0.00000

-0.03227

10

-0.00001

0.00000

0.05111

11

-0.05946

0.00000

-0.01777

12

0.00312

0.00000

0.01203

13

0.05946

0.00000

-0.01777

14

-0.00313

0.00000

0.01202

15

-0.09505

0.00000

-0.00140

16

0.05718

0.00000

-0.01687

17

0.09505

0.00000

-0.00140

18

-0.05719

0.00000

-0.01688

19

-0.00312

0.00000

-0.05656

20

0.00312

0.00000

-0.05656

21

-0.08321

0.00000

0.00144

22

0.08321

0.00000

0.00145

23

-0.09547

0.00000

0.01280

24

0.05818

0.00000

-0.05803

25

0.09547

0.00000

0.01280

26

-0.05819

0.00000

-0.05803

27

-0.03518

0.00000

-0.00372

28

-0.03715

0.00000

-0.01187

29

0.03519

0.00000

-0.00371

30

0.03715

0.00000

-0.01188

31

-0.01169

0.00000

0.05734

32

0.01168

0.00000

0.05733

33

0.02391

0.00000

-0.04036

34

-0.02391

0.00000

-0.04036

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Theoretical spectral database of polycyclic aromatic hydrocarbons