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)

1055.20300

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

0.00000

0.00000

-0.00951

2

0.00000

0.00000

0.00951

3

0.00000

0.00000

-0.06310

4

0.00000

0.00000

0.08423

5

0.00000

0.00000

-0.03441

6

0.00000

0.00000

-0.00446

7

0.00000

0.00000

0.02838

8

0.00000

0.00000

-0.03100

9

0.00000

0.00000

-0.00812

10

0.00000

0.00000

0.03912

11

0.00000

0.00000

-0.03912

12

0.00000

0.00000

0.00812

13

0.00000

0.00000

0.03099

14

0.00000

0.00000

-0.02838

15

0.00000

0.00000

0.00445

16

0.00000

0.00000

0.03441

17

0.00000

0.00000

-0.08423

18

0.00000

0.00000

0.06310

19

0.00000

0.00000

-0.39490

20

0.00000

0.00000

-0.18262

21

0.00000

0.00000

0.03320

22

0.00000

0.00000

0.15897

23

0.00000

0.00000

-0.13326

24

0.00000

0.00000

-0.27453

25

0.00000

0.00000

0.27455

26

0.00000

0.00000

0.13326

27

0.00000

0.00000

-0.15896

28

0.00000

0.00000

-0.03321

29

0.00000

0.00000

0.18261

30

0.00000

0.00000

0.39488

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Theoretical spectral database of polycyclic aromatic hydrocarbons