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)

490.25900

IR Intesity
(km/mol)

7.75200

Eigenvectors

Diff mu X
(Debye)

0.34500

Diff mu Y
(Debye)

0.25400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.03655

0.03894

0.00000

2

0.03655

0.03894

0.00000

3

-0.03582

0.05882

0.00000

4

0.05909

-0.02669

0.00000

5

0.05909

-0.02669

0.00000

6

-0.03582

0.05882

0.00000

7

-0.02270

-0.01843

0.00000

8

0.00777

-0.01376

0.00000

9

0.00777

-0.01376

0.00000

10

-0.02270

-0.01843

0.00000

11

-0.06076

0.06631

0.00000

12

0.03530

-0.06057

0.00000

13

0.03530

-0.06057

0.00000

14

-0.06076

0.06631

0.00000

15

-0.05332

-0.02558

0.00000

16

-0.05332

-0.02558

0.00000

17

-0.00132

0.05806

0.00000

18

-0.00132

0.05806

0.00000

19

0.02677

-0.02368

0.00000

20

0.02677

-0.02368

0.00000

21

0.00387

-0.04034

0.00000

22

0.00387

-0.04034

0.00000

23

-0.12929

-0.09457

0.00000

24

-0.12929

-0.09457

0.00000

25

0.05973

0.11172

0.00000

26

0.05973

0.11172

0.00000

27

0.07405

-0.03880

0.00000

28

0.07405

-0.03880

0.00000

29

0.04657

-0.12013

0.00000

30

0.04657

-0.12013

0.00000

31

-0.00424

0.04599

0.00000

32

-0.00424

0.04599

0.00000

33

0.00739

-0.06006

0.00000

34

0.00739

-0.06006

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons