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)

943.40700

IR Intesity
(km/mol)

12.22400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.53800

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.04126

2

0.00000

0.00000

-0.04127

3

0.00000

0.00000

0.04857

4

0.00000

0.00000

0.01593

5

0.00000

0.00000

-0.03752

6

0.00000

0.00000

0.05234

7

0.00000

0.00000

-0.07482

8

0.00000

0.00000

-0.00303

9

0.00000

0.00000

0.01495

10

0.00000

0.00000

0.05364

11

0.00000

0.00000

0.05367

12

0.00000

0.00000

0.01496

13

0.00000

0.00000

-0.00304

14

0.00000

0.00000

-0.07485

15

0.00000

0.00000

0.05235

16

0.00000

0.00000

-0.03753

17

0.00000

0.00000

0.01594

18

0.00000

0.00000

0.04858

19

0.00000

0.00000

-0.11474

20

0.00000

0.00000

-0.23742

21

0.00000

0.00000

-0.19030

22

0.00000

0.00000

0.11364

23

0.00000

0.00000

0.33370

24

0.00000

0.00000

-0.24798

25

0.00000

0.00000

-0.24791

26

0.00000

0.00000

0.33386

27

0.00000

0.00000

0.11371

28

0.00000

0.00000

-0.19038

29

0.00000

0.00000

-0.23754

30

0.00000

0.00000

-0.11476

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Theoretical spectral database of polycyclic aromatic hydrocarbons