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)

1318.67500

IR Intesity
(km/mol)

51.67800

Eigenvectors

Diff mu X
(Debye)

0.72200

Diff mu Y
(Debye)

0.83700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00750

-0.04711

0.00000

2

0.00750

-0.04711

0.00000

3

0.01763

0.01577

0.00000

4

0.01163

-0.01116

0.00000

5

-0.03320

-0.09464

0.00000

6

-0.04111

0.06381

0.00000

7

0.03130

0.02322

0.00000

8

-0.00297

-0.02408

0.00000

9

-0.01418

0.02790

0.00000

10

-0.00535

-0.00122

0.00000

11

-0.00535

-0.00122

0.00000

12

-0.01418

0.02790

0.00000

13

-0.00297

-0.02408

0.00000

14

0.03131

0.02322

0.00000

15

-0.04112

0.06382

0.00000

16

-0.03320

-0.09466

0.00000

17

0.01163

-0.01117

0.00000

18

0.01763

0.01578

0.00000

19

0.17561

0.39003

0.00000

20

0.05921

0.18648

0.00000

21

0.06561

0.04403

0.00000

22

0.02206

-0.05639

0.00000

23

0.01318

-0.03329

0.00000

24

0.00669

0.03493

0.00000

25

0.00670

0.03491

0.00000

26

0.01319

-0.03328

0.00000

27

0.02207

-0.05641

0.00000

28

0.06560

0.04404

0.00000

29

0.05923

0.18654

0.00000

30

0.17563

0.39007

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons