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)

545.30200

IR Intesity
(km/mol)

8.01200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.43500

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.08188

2

0.00000

0.00000

0.08188

3

0.00000

0.00000

0.01512

4

0.00000

0.00000

-0.02476

5

0.00000

0.00000

-0.02151

6

0.00000

0.00000

-0.07849

7

0.00000

0.00000

-0.03639

8

0.00000

0.00000

0.05800

9

0.00000

0.00000

-0.08089

10

0.00000

0.00000

0.06743

11

0.00000

0.00000

0.06743

12

0.00000

0.00000

-0.08089

13

0.00000

0.00000

0.05800

14

0.00000

0.00000

-0.03639

15

0.00000

0.00000

-0.07849

16

0.00000

0.00000

-0.02151

17

0.00000

0.00000

-0.02475

18

0.00000

0.00000

0.01512

19

0.00000

0.00000

-0.07251

20

0.00000

0.00000

0.25103

21

0.00000

0.00000

-0.11062

22

0.00000

0.00000

0.23163

23

0.00000

0.00000

0.00691

24

0.00000

0.00000

-0.07297

25

0.00000

0.00000

-0.07297

26

0.00000

0.00000

0.00691

27

0.00000

0.00000

0.23164

28

0.00000

0.00000

-0.11062

29

0.00000

0.00000

0.25103

30

0.00000

0.00000

-0.07251

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Theoretical spectral database of polycyclic aromatic hydrocarbons