Chrysene (C18H12)

General Molecule Info

Charge: 2

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+2

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)

442.42300

IR Intesity
(km/mol)

3.88700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.30300

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.09455

2

0.00000

0.00000

-0.09455

3

0.00000

0.00000

0.04863

4

0.00000

0.00000

-0.06846

5

0.00000

0.00000

0.07454

6

0.00000

0.00000

0.04657

7

0.00000

0.00000

-0.00599

8

0.00000

0.00000

0.03885

9

0.00000

0.00000

-0.04810

10

0.00000

0.00000

0.02111

11

0.00000

0.00000

0.02110

12

0.00000

0.00000

-0.04809

13

0.00000

0.00000

0.03885

14

0.00000

0.00000

-0.00601

15

0.00000

0.00000

0.04660

16

0.00000

0.00000

0.07455

17

0.00000

0.00000

-0.06848

18

0.00000

0.00000

0.04865

19

0.00000

0.00000

-0.21955

20

0.00000

0.00000

0.02639

21

0.00000

0.00000

-0.12695

22

0.00000

0.00000

0.07140

23

0.00000

0.00000

-0.15975

24

0.00000

0.00000

0.25841

25

0.00000

0.00000

0.25839

26

0.00000

0.00000

-0.15980

27

0.00000

0.00000

0.07139

28

0.00000

0.00000

-0.12694

29

0.00000

0.00000

0.02634

30

0.00000

0.00000

-0.21961

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Theoretical spectral database of polycyclic aromatic hydrocarbons