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)

1233.16900

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

0.00504

0.00753

0.00000

2

-0.00504

-0.00754

0.00000

3

0.04786

-0.00735

0.00000

4

0.02535

-0.02210

0.00000

5

-0.02535

0.02211

0.00000

6

-0.04785

0.00735

0.00000

7

-0.01022

-0.04295

0.00000

8

-0.00626

0.00258

0.00000

9

0.00625

-0.00258

0.00000

10

0.01022

0.04295

0.00000

11

0.03844

0.02509

0.00000

12

-0.00847

0.01626

0.00000

13

0.00847

-0.01626

0.00000

14

-0.03844

-0.02509

0.00000

15

-0.01543

0.01432

0.00000

16

0.01542

-0.01432

0.00000

17

0.01654

0.00761

0.00000

18

-0.01654

-0.00761

0.00000

19

-0.03757

0.00920

0.00000

20

0.03757

-0.00919

0.00000

21

0.02322

-0.00834

0.00000

22

-0.02322

0.00834

0.00000

23

-0.05351

-0.01654

0.00000

24

0.05350

0.01653

0.00000

25

0.12229

0.09805

0.00000

26

-0.12227

-0.09804

0.00000

27

-0.42283

0.13497

0.00000

28

0.42278

-0.13495

0.00000

29

0.04462

-0.18689

0.00000

30

-0.04462

0.18690

0.00000

31

0.06058

-0.26030

0.00000

32

-0.06058

0.26028

0.00000

33

0.06044

-0.17310

0.00000

34

-0.06043

0.17305

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons