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)

742.31100

IR Intesity
(km/mol)

32.65600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.87900

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.01424

2

0.00000

0.00000

0.01424

3

0.00000

0.00000

0.03497

4

0.00000

0.00000

-0.01590

5

0.00000

0.00000

0.10272

6

0.00000

0.00000

-0.12769

7

0.00000

0.00000

0.02659

8

0.00000

0.00000

-0.01050

9

0.00000

0.00000

0.03477

10

0.00000

0.00000

-0.01085

11

0.00000

0.00000

-0.01085

12

0.00000

0.00000

0.03477

13

0.00000

0.00000

-0.01050

14

0.00000

0.00000

0.02659

15

0.00000

0.00000

-0.12769

16

0.00000

0.00000

0.10272

17

0.00000

0.00000

-0.01590

18

0.00000

0.00000

0.03497

19

0.00000

0.00000

-0.17899

20

0.00000

0.00000

-0.22224

21

0.00000

0.00000

-0.08594

22

0.00000

0.00000

-0.13292

23

0.00000

0.00000

0.13028

24

0.00000

0.00000

-0.08583

25

0.00000

0.00000

-0.08584

26

0.00000

0.00000

0.13028

27

0.00000

0.00000

-0.13292

28

0.00000

0.00000

-0.08594

29

0.00000

0.00000

-0.22224

30

0.00000

0.00000

-0.17899

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Theoretical spectral database of polycyclic aromatic hydrocarbons