Chrysene (C18H12)

General Molecule Info

Charge: 1

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/q+1

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)

688.30100

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

-0.11142

2

0.00000

0.00000

0.11142

3

0.00000

0.00000

-0.02844

4

0.00000

0.00000

0.00878

5

0.00000

0.00000

0.08441

6

0.00000

0.00000

-0.07109

7

0.00000

0.00000

0.04677

8

0.00000

0.00000

-0.02396

9

0.00000

0.00000

0.04727

10

0.00000

0.00000

-0.02938

11

0.00000

0.00000

0.02937

12

0.00000

0.00000

-0.04727

13

0.00000

0.00000

0.02396

14

0.00000

0.00000

-0.04677

15

0.00000

0.00000

0.07109

16

0.00000

0.00000

-0.08440

17

0.00000

0.00000

-0.00878

18

0.00000

0.00000

0.02844

19

0.00000

0.00000

-0.03704

20

0.00000

0.00000

-0.24695

21

0.00000

0.00000

-0.04452

22

0.00000

0.00000

-0.18724

23

0.00000

0.00000

0.07242

24

0.00000

0.00000

0.13551

25

0.00000

0.00000

-0.13551

26

0.00000

0.00000

-0.07242

27

0.00000

0.00000

0.18725

28

0.00000

0.00000

0.04452

29

0.00000

0.00000

0.24695

30

0.00000

0.00000

0.03704

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Theoretical spectral database of polycyclic aromatic hydrocarbons