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)

1455.59900

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

0.07111

0.05153

0.00000

2

-0.07110

-0.05153

0.00000

3

0.00345

0.06445

0.00000

4

-0.01298

-0.03419

0.00000

5

0.06641

-0.02370

0.00000

6

-0.07038

-0.00390

0.00000

7

0.00834

0.00207

0.00000

8

0.02273

-0.03678

0.00000

9

0.00609

0.00860

0.00000

10

-0.01167

0.03658

0.00000

11

0.01167

-0.03657

0.00000

12

-0.00610

-0.00861

0.00000

13

-0.02272

0.03677

0.00000

14

-0.00834

-0.00207

0.00000

15

0.07036

0.00390

0.00000

16

-0.06639

0.02369

0.00000

17

0.01298

0.03419

0.00000

18

-0.00345

-0.06445

0.00000

19

0.00516

0.00523

0.00000

20

-0.01442

0.03700

0.00000

21

-0.18492

-0.01879

0.00000

22

-0.10479

0.12324

0.00000

23

0.04019

0.09525

0.00000

24

-0.21940

0.23936

0.00000

25

0.21938

-0.23934

0.00000

26

-0.04019

-0.09526

0.00000

27

0.10478

-0.12323

0.00000

28

0.18489

0.01878

0.00000

29

0.01441

-0.03701

0.00000

30

-0.00517

-0.00525

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons