Anthanthrene (C22H12)

General Molecule Info

Charge: 1

Inchi:1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H/q+1

Electronic States

Energy
(eV)

-843.94190

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Rotational Constants

a
(cm-1)

0.02102
b
(cm-1)

0.00818
c
(cm-1)

0.00589

Dipole Moments

mu_x
(Debye)

0.00001
mu_y
(Debye)

-0.00001
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

773.44000

IR Intesity
(km/mol)

44.08500

Eigenvectors

Diff mu X
(Debye)

0.04900

Diff mu Y
(Debye)

1.02000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.01737

-0.08033

0.00000

2

0.01737

-0.08033

0.00000

3

-0.00104

-0.05964

0.00000

4

0.00561

-0.00325

0.00000

5

0.00561

-0.00325

0.00000

6

-0.00104

-0.05963

0.00000

7

0.03269

-0.03775

0.00000

8

0.07950

-0.01980

0.00000

9

0.07950

-0.01980

0.00000

10

0.03269

-0.03775

0.00000

11

-0.02341

0.00440

0.00000

12

-0.03481

0.01930

0.00000

13

-0.03481

0.01929

0.00000

14

-0.02341

0.00440

0.00000

15

-0.08015

0.05646

0.00000

16

-0.08015

0.05646

0.00000

17

0.01301

0.04587

0.00000

18

0.01301

0.04587

0.00000

19

0.01833

0.06347

0.00000

20

0.01832

0.06347

0.00000

21

-0.02876

0.00663

0.00000

22

-0.02876

0.00663

0.00000

23

-0.08369

0.05819

0.00000

24

-0.08369

0.05820

0.00000

25

0.00545

0.04231

0.00001

26

0.00545

0.04231

0.00001

27

0.06032

0.05226

0.00001

28

0.06032

0.05225

0.00001

29

-0.02608

-0.03659

0.00000

30

-0.02608

-0.03659

0.00000

31

0.09085

-0.06436

0.00000

32

0.09085

-0.06436

0.00000

33

-0.02699

0.00345

0.00001

34

-0.02699

0.00345

0.00001

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Theoretical spectral database of polycyclic aromatic hydrocarbons