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)

1347.30300

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

-0.01913

0.11331

0.00000

2

0.01912

-0.11331

0.00000

3

0.01886

-0.02576

0.00000

4

-0.01000

0.03289

0.00000

5

-0.01371

-0.00464

0.00000

6

-0.01851

-0.09881

0.00000

7

0.01309

-0.02133

0.00000

8

0.00434

0.02524

0.00000

9

0.01948

0.00220

0.00000

10

-0.02405

-0.00799

0.00000

11

0.02405

0.00800

0.00000

12

-0.01948

-0.00220

0.00000

13

-0.00433

-0.02524

0.00000

14

-0.01309

0.02134

0.00000

15

0.01851

0.09881

0.00000

16

0.01372

0.00463

0.00000

17

0.01000

-0.03290

0.00000

18

-0.01886

0.02577

0.00000

19

0.03164

0.14478

0.00000

20

0.00050

0.06907

0.00000

21

-0.01529

-0.00175

0.00000

22

0.01108

0.02118

0.00000

23

0.11891

0.28290

0.00000

24

0.11662

-0.16447

0.00000

25

-0.11658

0.16442

0.00000

26

-0.11892

-0.28291

0.00000

27

-0.01108

-0.02117

0.00000

28

0.01529

0.00175

0.00000

29

-0.00050

-0.06905

0.00000

30

-0.03164

-0.14477

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons