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)

-843.94190

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)

0.02102
b
(cm-1)

0.00818
c
(cm-1)

0.00589

Dipole Moments

mu_x
(Debye)

0.00001
mu_y
(Debye)

-0.00001
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3216.44000

IR Intesity
(km/mol)

4.12700

Eigenvectors

Diff mu X
(Debye)

0.31200

Diff mu Y
(Debye)

-0.00600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00012

0.00002

0.00000

2

-0.00012

0.00002

0.00000

3

-0.00028

0.00007

0.00000

4

-0.00031

0.00025

0.00000

5

-0.00031

0.00025

0.00000

6

-0.00028

0.00007

0.00000

7

-0.00041

-0.00088

0.00000

8

0.00445

0.00082

0.00000

9

0.00445

0.00082

0.00000

10

-0.00041

-0.00088

0.00000

11

0.00086

0.00128

0.00000

12

0.01273

0.00200

0.00000

13

0.01275

0.00200

0.00000

14

0.00086

0.00128

0.00000

15

-0.01049

0.01133

0.00000

16

-0.01047

0.01132

0.00000

17

0.02911

-0.03232

0.00000

18

0.02907

-0.03227

0.00000

19

-0.00234

0.00273

0.00000

20

-0.00234

0.00273

0.00000

21

0.03371

0.00688

0.00000

22

0.03367

0.00687

0.00000

23

0.11704

-0.13304

0.00000

24

0.11687

-0.13286

0.00000

25

-0.32845

0.36960

0.00000

26

-0.32800

0.36909

0.00000

27

-0.00473

-0.02327

0.00000

28

-0.00471

-0.02322

0.00000

29

-0.14737

-0.02932

0.00000

30

-0.14715

-0.02927

0.00000

31

-0.05050

-0.00978

0.00000

32

-0.05052

-0.00979

0.00000

33

-0.38292

-0.08119

0.00000

34

-0.38246

-0.08110

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons