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)

381.32900

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

-0.02199

0.00391

0.00000

2

0.02199

-0.00391

0.00000

3

0.01604

0.00635

0.00000

4

-0.04655

0.02079

0.00000

5

-0.07577

0.06057

0.00000

6

-0.07852

0.01323

0.00000

7

-0.05909

-0.02749

0.00000

8

0.01476

-0.02124

0.00000

9

0.03823

0.04440

0.00000

10

-0.00898

0.09510

0.00000

11

0.00898

-0.09510

0.00000

12

-0.03822

-0.04440

0.00000

13

-0.01476

0.02124

0.00000

14

0.05909

0.02749

0.00000

15

0.07852

-0.01323

0.00000

16

0.07577

-0.06057

0.00000

17

0.04655

-0.02079

0.00000

18

-0.01604

-0.00635

0.00000

19

-0.07064

-0.03769

0.00000

20

0.01067

0.15090

0.00000

21

0.09530

0.05371

0.00000

22

0.05170

-0.06765

0.00000

23

-0.07522

-0.07419

0.00000

24

-0.02038

0.00070

0.00000

25

0.02038

-0.00070

0.00000

26

0.07522

0.07419

0.00000

27

-0.05170

0.06765

0.00000

28

-0.09530

-0.05371

0.00000

29

-0.01067

-0.15091

0.00000

30

0.07064

0.03769

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons