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)

1291.15900

IR Intesity
(km/mol)

32.44400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.87600

Eigenvectors

#

X

Y

Z

1

-0.00486

0.00000

0.00832

2

0.00486

0.00000

0.00832

3

-0.04560

0.00000

0.00564

4

0.00797

0.00000

-0.03144

5

0.04560

0.00000

0.00564

6

-0.00797

0.00000

-0.03144

7

-0.11032

0.00000

-0.05297

8

-0.01620

0.00000

0.01516

9

0.11032

0.00000

-0.05297

10

0.01620

0.00000

0.01516

11

0.03403

0.00000

-0.02995

12

0.01594

0.00000

-0.01026

13

-0.03403

0.00000

-0.02995

14

-0.01594

0.00000

-0.01026

15

0.03417

0.00000

-0.00801

16

0.00838

0.00000

-0.00368

17

-0.03417

0.00000

-0.00801

18

-0.00838

0.00000

-0.00368

19

0.00023

0.00000

0.03837

20

-0.00023

0.00000

0.03837

21

-0.00113

0.00000

0.06353

22

0.00113

0.00000

0.06353

23

0.04055

0.00000

-0.07713

24

0.01297

0.00000

-0.12525

25

-0.04055

0.00000

-0.07713

26

-0.01297

0.00000

-0.12525

27

0.28087

0.00000

0.10205

28

-0.00092

0.00000

-0.02250

29

-0.28087

0.00000

0.10205

30

0.00092

0.00000

-0.02250

31

-0.08456

0.00000

0.05042

32

0.08456

0.00000

0.05042

33

0.14783

0.00000

0.13542

34

-0.14783

0.00000

0.13542

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Theoretical spectral database of polycyclic aromatic hydrocarbons