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)

-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)

1652.07000

IR Intesity
(km/mol)

8.67600

Eigenvectors

Diff mu X
(Debye)

0.14200

Diff mu Y
(Debye)

-0.43000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00721

0.00144

0.00000

2

-0.00721

0.00145

0.00000

3

0.04977

0.02219

0.00000

4

-0.00890

-0.07917

0.00000

5

-0.00890

-0.07916

0.00000

6

0.04977

0.02219

0.00000

7

-0.03549

-0.05034

0.00000

8

0.00712

0.07828

0.00000

9

0.00712

0.07827

0.00000

10

-0.03550

-0.05034

0.00000

11

-0.04819

-0.03385

0.00000

12

-0.00061

0.06050

0.00000

13

-0.00060

0.06050

0.00000

14

-0.04820

-0.03386

0.00000

15

0.00095

-0.02692

0.00000

16

0.00095

-0.02691

0.00000

17

0.06698

0.04696

0.00000

18

0.06699

0.04698

0.00000

19

-0.05634

-0.00262

0.00000

20

-0.05633

-0.00262

0.00000

21

0.02346

0.01526

0.00000

22

0.02346

0.01527

0.00000

23

0.01285

-0.02324

0.00000

24

0.01283

-0.02325

0.00000

25

-0.07775

-0.07977

0.00000

26

-0.07777

-0.07978

0.00000

27

0.04572

-0.03808

0.00000

28

0.04571

-0.03808

0.00000

29

0.03469

-0.09270

0.00000

30

0.03469

-0.09271

0.00000

31

0.05189

-0.12089

0.00000

32

0.05190

-0.12092

0.00000

33

0.03321

-0.02324

0.00000

34

0.03321

-0.02326

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons