Benzo[g,h,i]perylene (C22H12)

General Molecule Info

Charge: -1

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/q-1

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)

3221.10100

IR Intesity
(km/mol)

0.80300

Eigenvectors

Diff mu X
(Debye)

0.13800

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00008

0.00000

0.00003

2

-0.00008

0.00000

-0.00003

3

0.00001

0.00000

-0.00042

4

-0.00001

0.00000

-0.00001

5

0.00001

0.00000

0.00042

6

-0.00001

0.00000

0.00001

7

-0.00069

0.00000

-0.00103

8

0.00009

0.00000

-0.00006

9

-0.00069

0.00000

0.00103

10

0.00009

0.00000

0.00006

11

0.00162

0.00000

-0.00316

12

-0.00043

0.00000

0.00031

13

0.00162

0.00000

0.00316

14

-0.00043

0.00000

-0.00031

15

0.00857

0.00000

-0.00003

16

0.00197

0.00000

0.00019

17

0.00857

0.00000

0.00003

18

0.00197

0.00000

-0.00019

19

-0.02820

0.00000

0.05017

20

-0.02820

0.00000

-0.05017

21

-0.00013

0.00000

0.00035

22

-0.00013

0.00000

-0.00035

23

-0.09508

0.00000

0.00097

24

-0.02252

0.00000

-0.00009

25

-0.09508

0.00000

-0.00097

26

-0.02250

0.00000

0.00009

27

-0.01792

0.00000

0.03448

28

0.00300

0.00000

-0.00482

29

-0.01792

0.00000

-0.03447

30

0.00300

0.00000

0.00481

31

0.00010

0.00000

0.00021

32

0.00010

0.00000

-0.00021

33

0.33835

0.00000

-0.57447

34

0.33835

0.00000

0.57447

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Theoretical spectral database of polycyclic aromatic hydrocarbons