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)

696.44800

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

0.02542

0.01194

0.00000

2

-0.02544

-0.01195

0.00000

3

-0.04158

0.00833

0.00000

4

-0.05895

0.02137

0.00000

5

-0.04873

0.03158

0.00000

6

0.02791

0.05992

0.00000

7

0.10076

0.01705

0.00000

8

0.03600

-0.00196

0.00000

9

-0.00575

-0.07145

0.00000

10

-0.08121

0.02379

0.00000

11

0.08116

-0.02374

0.00000

12

0.00575

0.07146

0.00000

13

-0.03600

0.00195

0.00000

14

-0.10071

-0.01706

0.00000

15

-0.02789

-0.05990

0.00000

16

0.04872

-0.03155

0.00000

17

0.05897

-0.02140

0.00000

18

0.04156

-0.00837

0.00000

19

-0.06223

0.01985

0.00000

20

-0.05999

0.08567

0.00000

21

0.03099

-0.06617

0.00000

22

-0.03134

0.08445

0.00000

23

0.09709

-0.00031

0.00000

24

0.04477

-0.00990

0.00000

25

-0.04480

0.00986

0.00000

26

-0.09703

0.00031

0.00000

27

0.03132

-0.08444

0.00000

28

-0.03094

0.06619

0.00000

29

0.05995

-0.08560

0.00000

30

0.06224

-0.01990

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons