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)

-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)

514.78200

IR Intesity
(km/mol)

4.83400

Eigenvectors

Diff mu X
(Debye)

-0.11400

Diff mu Y
(Debye)

0.31900

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.01530

-0.04556

0.00000

2

0.01530

-0.04556

0.00000

3

-0.02382

-0.03156

0.00000

4

0.02450

-0.02411

0.00000

5

0.02449

-0.02411

0.00000

6

-0.02382

-0.03156

0.00000

7

-0.06215

-0.02932

0.00000

8

-0.04074

-0.01070

0.00000

9

-0.04074

-0.01071

0.00000

10

-0.06215

-0.02933

0.00000

11

0.03819

0.02592

0.00000

12

0.08755

0.02121

0.00000

13

0.08755

0.02121

0.00000

14

0.03819

0.02592

0.00000

15

0.07158

0.02952

0.00000

16

0.07158

0.02952

0.00000

17

-0.00969

0.05046

0.00000

18

-0.00969

0.05046

0.00000

19

-0.02064

0.03410

0.00000

20

-0.02064

0.03410

0.00000

21

-0.08086

-0.02648

0.00000

22

-0.08087

-0.02649

0.00000

23

0.05462

0.01336

0.00000

24

0.05463

0.01336

0.00000

25

-0.03880

0.02467

0.00000

26

-0.03881

0.02467

0.00000

27

0.03605

0.01526

0.00000

28

0.03604

0.01526

0.00000

29

0.08213

0.05190

0.00000

30

0.08214

0.05190

0.00000

31

-0.04991

0.03061

0.00000

32

-0.04990

0.03062

0.00000

33

-0.07475

-0.05799

0.00000

34

-0.07476

-0.05799

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons