Chrysene (C18H12)

General Molecule Info

Charge: 0

Inchi:1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H

Electronic States

Energy
(eV)

-691.62195

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)

0.04269
b
(cm-1)

0.00858
c
(cm-1)

0.00715

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)

785.31500

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

0.00000

0.00000

0.11460

2

0.00000

0.00000

-0.11460

3

0.00000

0.00000

0.00905

4

0.00000

0.00000

-0.02488

5

0.00000

0.00000

0.08851

6

0.00000

0.00000

-0.08477

7

0.00000

0.00000

-0.01734

8

0.00000

0.00000

-0.02314

9

0.00000

0.00000

0.00818

10

0.00000

0.00000

-0.01282

11

0.00000

0.00000

0.01282

12

0.00000

0.00000

-0.00818

13

0.00000

0.00000

0.02314

14

0.00000

0.00000

0.01734

15

0.00000

0.00000

0.08477

16

0.00000

0.00000

-0.08851

17

0.00000

0.00000

0.02488

18

0.00000

0.00000

-0.00905

19

0.00000

0.00000

-0.06262

20

0.00000

0.00000

-0.08319

21

0.00000

0.00000

0.08197

22

0.00000

0.00000

0.10379

23

0.00000

0.00000

0.26300

24

0.00000

0.00000

-0.20577

25

0.00000

0.00000

0.20577

26

0.00000

0.00000

-0.26299

27

0.00000

0.00000

-0.10378

28

0.00000

0.00000

-0.08196

29

0.00000

0.00000

0.08319

30

0.00000

0.00000

0.06262

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Theoretical spectral database of polycyclic aromatic hydrocarbons