Anthanthrene (C22H12)

General Molecule Info

Charge: 2

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+2

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)

163.36100

IR Intesity
(km/mol)

0.00000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.01916

2

0.00000

0.00000

-0.01917

3

0.00000

0.00000

0.06012

4

0.00000

0.00000

0.01211

5

0.00000

0.00000

-0.01211

6

0.00000

0.00000

-0.06012

7

0.00000

0.00000

0.07934

8

0.00000

0.00000

0.08147

9

0.00000

0.00000

-0.08147

10

0.00000

0.00000

-0.07934

11

0.00000

0.00000

0.03729

12

0.00000

0.00000

-0.03805

13

0.00000

0.00000

0.03805

14

0.00000

0.00000

-0.03729

15

0.00000

0.00000

0.06137

16

0.00000

0.00000

-0.06137

17

0.00000

0.00000

-0.06045

18

0.00000

0.00000

0.06045

19

0.00000

0.00000

-0.09148

20

0.00000

0.00000

0.09148

21

0.00000

0.00000

0.01700

22

0.00000

0.00000

-0.01700

23

0.00000

0.00000

0.07783

24

0.00000

0.00000

-0.07783

25

0.00000

0.00000

-0.11874

26

0.00000

0.00000

0.11874

27

0.00000

0.00000

-0.17996

28

0.00000

0.00000

0.17996

29

0.00000

0.00000

0.04169

30

0.00000

0.00000

-0.04169

31

0.00000

0.00000

-0.11177

32

0.00000

0.00000

0.11177

33

0.00000

0.00000

0.03099

34

0.00000

0.00000

-0.03099

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons