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)

572.05800

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

-0.04814

0.02642

0.00000

2

0.04812

-0.02646

0.00000

3

0.09046

-0.02636

0.00000

4

0.10392

-0.02143

0.00000

5

0.02192

0.04263

0.00000

6

0.00725

0.02418

0.00000

7

0.03810

-0.03918

0.00000

8

-0.02361

-0.06320

0.00000

9

-0.02613

-0.02402

0.00000

10

-0.05380

0.03743

0.00000

11

0.05381

-0.03741

0.00000

12

0.02612

0.02405

0.00000

13

0.02359

0.06320

0.00000

14

-0.03812

0.03917

0.00000

15

-0.00725

-0.02420

0.00000

16

-0.02189

-0.04262

0.00000

17

-0.10388

0.02144

0.00000

18

-0.09046

0.02636

0.00000

19

0.08709

-0.06883

0.00000

20

-0.05841

0.02485

0.00000

21

0.04430

-0.01347

0.00000

22

-0.04194

-0.04055

0.00000

23

0.03976

-0.03066

0.00000

24

-0.07224

-0.00452

0.00000

25

0.07222

0.00455

0.00000

26

-0.03977

0.03067

0.00000

27

0.04194

0.04053

0.00000

28

-0.04429

0.01351

0.00000

29

0.05841

-0.02486

0.00000

30

-0.08706

0.06885

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons