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)

942.18800

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

-0.01598

2

0.00000

0.00000

0.01596

3

0.00000

0.00000

0.02393

4

0.00000

0.00000

0.01013

5

0.00000

0.00000

-0.03567

6

0.00000

0.00000

0.03883

7

0.00000

0.00000

-0.07548

8

0.00000

0.00000

-0.01182

9

0.00000

0.00000

0.01419

10

0.00000

0.00000

0.06317

11

0.00000

0.00000

-0.06314

12

0.00000

0.00000

-0.01419

13

0.00000

0.00000

0.01182

14

0.00000

0.00000

0.07545

15

0.00000

0.00000

-0.03881

16

0.00000

0.00000

0.03565

17

0.00000

0.00000

-0.01012

18

0.00000

0.00000

-0.02391

19

0.00000

0.00000

-0.04913

20

0.00000

0.00000

-0.29388

21

0.00000

0.00000

-0.18041

22

0.00000

0.00000

0.15976

23

0.00000

0.00000

0.38163

24

0.00000

0.00000

0.20047

25

0.00000

0.00000

-0.20058

26

0.00000

0.00000

-0.38150

27

0.00000

0.00000

-0.15972

28

0.00000

0.00000

0.18033

29

0.00000

0.00000

0.29380

30

0.00000

0.00000

0.04908

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Theoretical spectral database of polycyclic aromatic hydrocarbons