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

General Molecule Info

Charge: 2

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+2

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)

1222.12500

IR Intesity
(km/mol)

1.18200

Eigenvectors

Diff mu X
(Debye)

0.16700

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.02896

0.00000

0.01977

2

-0.02896

0.00000

-0.01977

3

-0.00595

0.00000

-0.00142

4

0.02553

0.00000

-0.01757

5

-0.00595

0.00000

0.00142

6

0.02553

0.00000

0.01757

7

0.02554

0.00000

-0.01178

8

0.02302

0.00000

0.00600

9

0.02554

0.00000

0.01178

10

0.02302

0.00000

-0.00600

11

0.00446

0.00000

0.03869

12

-0.03502

0.00000

-0.02261

13

0.00446

0.00000

-0.03869

14

-0.03502

0.00000

0.02261

15

-0.01196

0.00000

-0.02875

16

0.01193

0.00000

0.02553

17

-0.01196

0.00000

0.02875

18

0.01193

0.00000

-0.02554

19

-0.00642

0.00000

0.01436

20

-0.00642

0.00000

-0.01436

21

-0.00100

0.00000

-0.01652

22

-0.00100

0.00000

0.01652

23

-0.01385

0.00000

-0.34177

24

0.00988

0.00000

0.18812

25

-0.01385

0.00000

0.34176

26

0.00989

0.00000

-0.18813

27

0.24236

0.00000

0.17407

28

-0.32046

0.00000

-0.19021

29

0.24235

0.00000

-0.17407

30

-0.32046

0.00000

0.19021

31

0.07965

0.00000

-0.02154

32

0.07965

0.00000

0.02154

33

-0.01156

0.00000

0.01188

34

-0.01157

0.00000

-0.01188

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Theoretical spectral database of polycyclic aromatic hydrocarbons