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)

290.19600

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

-0.00511

-0.00731

0.00000

2

0.00510

0.00731

0.00000

3

-0.01425

-0.03237

0.00000

4

-0.03942

-0.04583

0.00000

5

-0.03026

-0.05284

0.00000

6

-0.03273

-0.04473

0.00000

7

-0.01006

-0.08316

0.00000

8

0.02066

-0.08963

0.00000

9

0.02678

-0.08392

0.00000

10

0.00074

-0.05793

0.00000

11

-0.00073

0.05793

0.00000

12

-0.02677

0.08392

0.00000

13

-0.02066

0.08963

0.00000

14

0.01005

0.08316

0.00000

15

0.03273

0.04473

0.00000

16

0.03026

0.05284

0.00000

17

0.03942

0.04583

0.00000

18

0.01425

0.03237

0.00000

19

-0.03997

-0.04782

0.00000

20

0.01210

-0.02767

0.00000

21

0.04237

-0.08183

0.00000

22

0.02693

-0.09852

0.00000

23

-0.02084

-0.11102

0.00000

24

-0.00268

0.05404

0.00000

25

0.00267

-0.05403

0.00000

26

0.02084

0.11102

0.00000

27

-0.02693

0.09852

0.00000

28

-0.04237

0.08183

0.00000

29

-0.01210

0.02768

0.00000

30

0.03997

0.04782

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons