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)

409.38000

IR Intesity
(km/mol)

6.08100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.37900

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.03276

2

0.00000

0.00000

0.03276

3

0.00000

0.00000

-0.05750

4

0.00000

0.00000

0.04179

5

0.00000

0.00000

0.07963

6

0.00000

0.00000

0.02798

7

0.00000

0.00000

-0.08355

8

0.00000

0.00000

0.06728

9

0.00000

0.00000

-0.00724

10

0.00000

0.00000

-0.06785

11

0.00000

0.00000

-0.06785

12

0.00000

0.00000

-0.00723

13

0.00000

0.00000

0.06727

14

0.00000

0.00000

-0.08355

15

0.00000

0.00000

0.02798

16

0.00000

0.00000

0.07963

17

0.00000

0.00000

0.04179

18

0.00000

0.00000

-0.05750

19

0.00000

0.00000

0.03595

20

0.00000

0.00000

-0.19131

21

0.00000

0.00000

-0.02055

22

0.00000

0.00000

0.17135

23

0.00000

0.00000

-0.22290

24

0.00000

0.00000

-0.16895

25

0.00000

0.00000

-0.16896

26

0.00000

0.00000

-0.22289

27

0.00000

0.00000

0.17133

28

0.00000

0.00000

-0.02055

29

0.00000

0.00000

-0.19131

30

0.00000

0.00000

0.03594

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Theoretical spectral database of polycyclic aromatic hydrocarbons