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)

892.44600

IR Intesity
(km/mol)

61.45400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

1.20600

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.03319

2

0.00000

0.00000

0.03319

3

0.00000

0.00000

-0.04771

4

0.00000

0.00000

-0.05878

5

0.00000

0.00000

0.03023

6

0.00000

0.00000

-0.00673

7

0.00000

0.00000

-0.03597

8

0.00000

0.00000

-0.01957

9

0.00000

0.00000

0.00121

10

0.00000

0.00000

0.03156

11

0.00000

0.00000

0.03156

12

0.00000

0.00000

0.00121

13

0.00000

0.00000

-0.01957

14

0.00000

0.00000

-0.03597

15

0.00000

0.00000

-0.00674

16

0.00000

0.00000

0.03023

17

0.00000

0.00000

-0.05877

18

0.00000

0.00000

-0.04771

19

0.00000

0.00000

0.32857

20

0.00000

0.00000

-0.21210

21

0.00000

0.00000

-0.01452

22

0.00000

0.00000

0.15161

23

0.00000

0.00000

0.23776

24

0.00000

0.00000

0.37262

25

0.00000

0.00000

0.37263

26

0.00000

0.00000

0.23774

27

0.00000

0.00000

0.15159

28

0.00000

0.00000

-0.01452

29

0.00000

0.00000

-0.21209

30

0.00000

0.00000

0.32856

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons