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)

1084.13400

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

-0.00083

-0.05363

0.00000

2

0.00083

0.05362

0.00000

3

0.00867

-0.01301

0.00000

4

0.00507

-0.00528

0.00000

5

0.00999

-0.00834

0.00000

6

0.04523

-0.04514

0.00000

7

-0.05620

0.07550

0.00000

8

-0.02736

-0.01446

0.00000

9

0.04317

-0.07734

0.00000

10

-0.01165

0.04665

0.00000

11

0.01166

-0.04665

0.00000

12

-0.04316

0.07733

0.00000

13

0.02735

0.01445

0.00000

14

0.05620

-0.07549

0.00000

15

-0.04523

0.04514

0.00000

16

-0.00999

0.00835

0.00000

17

-0.00508

0.00528

0.00000

18

-0.00867

0.01301

0.00000

19

0.00887

0.00259

0.00000

20

0.04552

0.20403

0.00000

21

0.17450

-0.06381

0.00000

22

-0.04935

0.00463

0.00000

23

0.00031

0.25682

0.00000

24

-0.08646

0.12536

0.00000

25

0.08645

-0.12534

0.00000

26

-0.00030

-0.25676

0.00000

27

0.04933

-0.00462

0.00000

28

-0.17447

0.06380

0.00000

29

-0.04550

-0.20400

0.00000

30

-0.00888

-0.00261

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons