Anthanthrene (C22H12)

General Molecule Info

Charge: 0

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

Electronic States

Energy
(eV)

-844.54925

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)

0.02091
b
(cm-1)

0.00821
c
(cm-1)

0.00590

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3209.51200

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

0.00008

-0.00005

0.00000

2

-0.00008

0.00005

0.00000

3

-0.00006

-0.00031

0.00000

4

-0.00014

0.00018

0.00000

5

0.00014

-0.00018

0.00000

6

0.00006

0.00031

0.00000

7

-0.00005

-0.00123

0.00000

8

0.00249

0.00054

0.00000

9

-0.00249

-0.00054

0.00000

10

0.00005

0.00123

0.00000

11

-0.00063

-0.00097

0.00000

12

0.00366

0.00103

0.00000

13

-0.00366

-0.00103

0.00000

14

0.00063

0.00097

0.00000

15

-0.00319

0.00403

0.00000

16

0.00319

-0.00403

0.00000

17

-0.01808

0.01822

0.00000

18

0.01808

-0.01822

0.00000

19

0.01426

0.04520

0.00000

20

-0.01426

-0.04520

0.00000

21

0.02705

0.00364

0.00000

22

-0.02705

-0.00364

0.00000

23

0.03822

-0.04266

0.00000

24

-0.03822

0.04266

0.00000

25

0.18703

-0.21039

0.00000

26

-0.18704

0.21039

0.00000

27

-0.16313

-0.50179

0.00000

28

0.16314

0.50180

0.00000

29

0.04173

0.00918

0.00000

30

-0.04173

-0.00918

0.00000

31

0.02876

0.00524

0.00000

32

-0.02876

-0.00524

0.00000

33

-0.29141

-0.05930

0.00000

34

0.29142

0.05930

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons