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)

1050.85300

IR Intesity
(km/mol)

0.80400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.13800

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.01915

2

0.00000

0.00000

-0.01914

3

0.00000

0.00000

0.06912

4

0.00000

0.00000

-0.08744

5

0.00000

0.00000

0.03276

6

0.00000

0.00000

0.01153

7

0.00000

0.00000

-0.02162

8

0.00000

0.00000

0.03631

9

0.00000

0.00000

-0.00830

10

0.00000

0.00000

-0.03060

11

0.00000

0.00000

-0.03061

12

0.00000

0.00000

-0.00830

13

0.00000

0.00000

0.03631

14

0.00000

0.00000

-0.02162

15

0.00000

0.00000

0.01153

16

0.00000

0.00000

0.03276

17

0.00000

0.00000

-0.08745

18

0.00000

0.00000

0.06913

19

0.00000

0.00000

0.40206

20

0.00000

0.00000

0.14759

21

0.00000

0.00000

0.04813

22

0.00000

0.00000

-0.17804

23

0.00000

0.00000

0.06115

24

0.00000

0.00000

-0.27389

25

0.00000

0.00000

-0.27388

26

0.00000

0.00000

0.06117

27

0.00000

0.00000

-0.17805

28

0.00000

0.00000

0.04811

29

0.00000

0.00000

0.14762

30

0.00000

0.00000

0.40208

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Theoretical spectral database of polycyclic aromatic hydrocarbons