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)

1079.23700

IR Intesity
(km/mol)

0.84700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.14200

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00117

2

0.00000

0.00000

0.00117

3

0.00000

0.00000

-0.01393

4

0.00000

0.00000

0.02015

5

0.00000

0.00000

-0.00797

6

0.00000

0.00000

0.00258

7

0.00000

0.00000

-0.02974

8

0.00000

0.00000

0.07157

9

0.00000

0.00000

-0.07887

10

0.00000

0.00000

0.03832

11

0.00000

0.00000

0.03833

12

0.00000

0.00000

-0.07890

13

0.00000

0.00000

0.07160

14

0.00000

0.00000

-0.02975

15

0.00000

0.00000

0.00258

16

0.00000

0.00000

-0.00797

17

0.00000

0.00000

0.02015

18

0.00000

0.00000

-0.01393

19

0.00000

0.00000

-0.10144

20

0.00000

0.00000

-0.17126

21

0.00000

0.00000

0.38580

22

0.00000

0.00000

-0.34165

23

0.00000

0.00000

0.12421

24

0.00000

0.00000

0.06535

25

0.00000

0.00000

0.06535

26

0.00000

0.00000

0.12426

27

0.00000

0.00000

-0.34178

28

0.00000

0.00000

0.38594

29

0.00000

0.00000

-0.17131

30

0.00000

0.00000

-0.10146

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Theoretical spectral database of polycyclic aromatic hydrocarbons