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)

-844.54925

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)

1282.93400

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

-0.03950

-0.01424

0.00000

2

0.03950

0.01424

0.00000

3

-0.02144

0.04097

0.00000

4

-0.00047

0.04447

0.00000

5

0.00047

-0.04447

0.00000

6

0.02144

-0.04097

0.00000

7

-0.00266

-0.00039

0.00000

8

-0.01405

-0.01095

0.00000

9

0.01406

0.01095

0.00000

10

0.00266

0.00039

0.00000

11

0.09669

0.05968

0.00000

12

0.02089

0.00483

0.00000

13

-0.02089

-0.00483

0.00000

14

-0.09669

-0.05968

0.00000

15

-0.02602

0.01859

0.00000

16

0.02602

-0.01859

0.00000

17

0.02497

-0.01460

0.00000

18

-0.02497

0.01460

0.00000

19

-0.02119

-0.01826

0.00000

20

0.02119

0.01826

0.00000

21

0.01019

-0.01575

0.00000

22

-0.01020

0.01575

0.00000

23

-0.17020

-0.09870

0.00000

24

0.17020

0.09870

0.00000

25

-0.25003

-0.26448

0.00000

26

0.25003

0.26448

0.00000

27

-0.10202

0.00470

0.00000

28

0.10203

-0.00470

0.00000

29

-0.01873

-0.03954

0.00000

30

0.01873

0.03954

0.00000

31

-0.02499

0.20708

0.00000

32

0.02499

-0.20708

0.00000

33

0.00139

0.02008

0.00000

34

-0.00139

-0.02009

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons