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)

-844.57197

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)

0.02099
b
(cm-1)

0.00812
c
(cm-1)

0.00585

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)

1649.84400

IR Intesity
(km/mol)

147.31800

Eigenvectors

Diff mu X
(Debye)

0.02800

Diff mu Y
(Debye)

1.86700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00911

0.03008

0.00000

2

0.00911

0.03008

0.00000

3

0.02012

-0.05811

0.00000

4

-0.01291

-0.02935

0.00000

5

-0.01291

-0.02935

0.00000

6

0.02012

-0.05811

0.00000

7

-0.02910

0.04537

0.00000

8

0.01683

-0.01564

0.00000

9

0.01683

-0.01564

0.00000

10

-0.02910

0.04537

0.00000

11

-0.00231

0.06123

0.00000

12

0.01636

0.09106

0.00000

13

0.01636

0.09106

0.00000

14

-0.00231

0.06123

0.00000

15

-0.04457

-0.08825

0.00000

16

-0.04457

-0.08825

0.00000

17

0.01954

-0.01636

0.00000

18

0.01954

-0.01636

0.00000

19

-0.04944

0.02463

0.00000

20

-0.04944

0.02463

0.00000

21

0.02974

-0.04310

0.00000

22

0.02974

-0.04310

0.00000

23

0.13420

0.06336

0.00000

24

0.13420

0.06336

0.00000

25

0.02212

-0.01551

0.00000

26

0.02212

-0.01551

0.00000

27

0.07602

-0.01736

0.00000

28

0.07602

-0.01736

0.00000

29

0.06275

-0.10377

0.00000

30

0.06275

-0.10377

0.00000

31

0.01326

0.00267

0.00000

32

0.01326

0.00267

0.00000

33

0.00888

0.05207

0.00000

34

0.00888

0.05207

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons