Chrysene (C18H12)

General Molecule Info

Charge: 2

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+2

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)

3256.42200

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

-0.00111

0.00077

0.00000

2

0.00111

-0.00077

0.00000

3

-0.03936

-0.02665

0.00000

4

-0.00575

0.00360

0.00000

5

-0.00008

0.00020

0.00000

6

-0.00035

-0.00077

0.00000

7

0.02965

-0.00967

0.00000

8

0.00822

0.00685

0.00000

9

-0.00195

0.00913

0.00000

10

-0.00269

0.00065

0.00000

11

0.00269

-0.00066

0.00000

12

0.00196

-0.00916

0.00000

13

-0.00825

-0.00687

0.00000

14

-0.02975

0.00970

0.00000

15

0.00035

0.00077

0.00000

16

0.00008

-0.00019

0.00000

17

0.00572

-0.00358

0.00000

18

0.03920

0.02655

0.00000

19

0.06376

-0.02668

0.00000

20

0.02653

-0.00958

0.00000

21

0.01584

-0.09920

0.00000

22

-0.08878

-0.07094

0.00000

23

-0.34097

0.11517

0.00000

24

-0.44511

-0.31102

0.00000

25

0.44688

0.31225

0.00000

26

0.34211

-0.11556

0.00000

27

0.08909

0.07119

0.00000

28

-0.01588

0.09949

0.00000

29

-0.02658

0.00960

0.00000

30

-0.06345

0.02655

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons