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)

1407.99700

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

-0.05173

-0.00854

0.00000

2

0.05174

0.00854

0.00000

3

-0.01001

-0.01634

0.00000

4

-0.02191

0.01244

0.00000

5

0.05487

-0.04336

0.00000

6

-0.04437

-0.02230

0.00000

7

0.01353

0.06362

0.00000

8

0.04300

-0.04607

0.00000

9

-0.05682

-0.02225

0.00000

10

0.02962

0.07421

0.00000

11

-0.02962

-0.07421

0.00000

12

0.05682

0.02225

0.00000

13

-0.04301

0.04607

0.00000

14

-0.01353

-0.06362

0.00000

15

0.04437

0.02231

0.00000

16

-0.05487

0.04336

0.00000

17

0.02191

-0.01244

0.00000

18

0.01000

0.01634

0.00000

19

-0.10093

-0.18026

0.00000

20

-0.03940

-0.12264

0.00000

21

-0.01433

-0.01762

0.00000

22

-0.03480

0.05357

0.00000

23

-0.01246

-0.01472

0.00000

24

0.17981

-0.22193

0.00000

25

-0.17980

0.22192

0.00000

26

0.01246

0.01471

0.00000

27

0.03481

-0.05359

0.00000

28

0.01433

0.01762

0.00000

29

0.03941

0.12264

0.00000

30

0.10093

0.18027

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons