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)

-844.32045

Description
D0

Multiplicity
2

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)

0.02100
b
(cm-1)

0.00820
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)

864.30400

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

-0.00429

0.02536

0.00000

2

0.00429

-0.02536

0.00000

3

0.01518

0.04968

0.00000

4

0.03677

0.00049

0.00000

5

-0.03677

-0.00049

0.00000

6

-0.01518

-0.04968

0.00000

7

-0.00955

0.04111

0.00000

8

-0.05575

0.03823

0.00000

9

0.05575

-0.03823

0.00000

10

0.00955

-0.04111

0.00000

11

0.02367

0.02192

0.00000

12

0.04656

-0.01474

0.00000

13

-0.04656

0.01474

0.00000

14

-0.02367

-0.02192

0.00000

15

0.07283

-0.02969

0.00000

16

-0.07283

0.02969

0.00000

17

-0.04742

0.02535

0.00000

18

0.04742

-0.02535

0.00000

19

-0.03007

-0.09297

0.00000

20

0.03007

0.09297

0.00000

21

0.05372

-0.01185

0.00000

22

-0.05372

0.01185

0.00000

23

0.11991

0.01025

0.00000

24

-0.11991

-0.01025

0.00000

25

-0.00728

0.05964

0.00000

26

0.00728

-0.05964

0.00000

27

-0.03044

-0.09388

0.00000

28

0.03044

0.09388

0.00000

29

-0.06491

0.11589

0.00000

30

0.06491

-0.11589

0.00000

31

0.07009

-0.11330

0.00000

32

-0.07009

0.11330

0.00000

33

0.04735

0.01840

0.00000

34

-0.04735

-0.01840

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons