Anthanthrene (C22H12)

General Molecule Info

Charge: -1

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-1

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)

621.42300

IR Intesity
(km/mol)

7.19000

Eigenvectors

Diff mu X
(Debye)

-0.04000

Diff mu Y
(Debye)

-0.41100

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.02250

0.05087

0.00000

2

-0.02250

0.05087

0.00000

3

0.02701

0.02214

0.00000

4

-0.01555

0.01347

0.00000

5

-0.01555

0.01347

0.00000

6

0.02701

0.02214

0.00000

7

0.04879

-0.06123

0.00000

8

0.07360

-0.04305

0.00000

9

0.07360

-0.04305

0.00000

10

0.04879

-0.06123

0.00000

11

0.01437

0.02821

0.00000

12

-0.00744

0.03898

0.00000

13

-0.00744

0.03898

0.00000

14

0.01437

0.02821

0.00000

15

0.02615

0.03395

0.00000

16

0.02615

0.03395

0.00000

17

-0.05428

0.03673

0.00000

18

-0.05428

0.03673

0.00000

19

-0.05296

-0.05983

0.00000

20

-0.05296

-0.05983

0.00000

21

-0.03923

-0.06034

0.00000

22

-0.03923

-0.06034

0.00000

23

0.04536

0.05170

0.00000

24

0.04536

0.05170

0.00000

25

-0.04414

0.04465

0.00000

26

-0.04414

0.04465

0.00000

27

0.00550

-0.08090

0.00000

28

0.00550

-0.08090

0.00000

29

-0.01381

0.07387

0.00000

30

-0.01381

0.07387

0.00000

31

0.08219

-0.09228

0.00000

32

0.08219

-0.09228

0.00000

33

-0.05099

0.00394

0.00000

34

-0.05099

0.00394

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons