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)

3214.23600

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

0.00006

0.00013

0.00000

2

-0.00006

-0.00013

0.00000

3

-0.00021

0.00031

0.00000

4

0.00079

-0.00085

0.00000

5

-0.00079

0.00085

0.00000

6

0.00021

-0.00031

0.00000

7

0.00017

0.00037

0.00000

8

-0.01647

-0.00270

0.00000

9

0.01647

0.00270

0.00000

10

-0.00017

-0.00037

0.00000

11

-0.00103

-0.00085

0.00000

12

-0.03958

-0.00884

0.00000

13

0.03958

0.00884

0.00000

14

0.00103

0.00085

0.00000

15

-0.00017

-0.00179

0.00000

16

0.00017

0.00179

0.00000

17

-0.02007

0.02347

0.00000

18

0.02007

-0.02347

0.00000

19

-0.00121

-0.00812

0.00000

20

0.00121

0.00812

0.00000

21

-0.02211

-0.00336

0.00000

22

0.02211

0.00336

0.00000

23

0.00374

-0.00285

0.00000

24

-0.00374

0.00285

0.00000

25

0.23312

-0.27606

0.00000

26

-0.23312

0.27606

0.00000

27

0.02815

0.08671

0.00000

28

-0.02815

-0.08671

0.00000

29

-0.45437

-0.08257

0.00000

30

0.45437

0.08257

0.00000

31

-0.19319

-0.03130

0.00000

32

0.19319

0.03130

0.00000

33

0.25009

0.04499

0.00000

34

-0.25009

-0.04499

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons