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)

1164.90700

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

-0.03198

-0.03929

0.00000

2

0.03198

0.03929

0.00000

3

-0.02217

-0.06603

0.00000

4

0.01458

0.03692

0.00000

5

-0.00339

0.02721

0.00000

6

-0.02144

-0.02206

0.00000

7

0.01593

-0.04040

0.00000

8

0.00852

0.03346

0.00000

9

-0.04698

-0.03890

0.00000

10

0.05537

0.03046

0.00000

11

-0.05538

-0.03046

0.00000

12

0.04699

0.03891

0.00000

13

-0.00852

-0.03346

0.00000

14

-0.01593

0.04041

0.00000

15

0.02144

0.02205

0.00000

16

0.00339

-0.02722

0.00000

17

-0.01458

-0.03693

0.00000

18

0.02217

0.06604

0.00000

19

0.06492

0.16773

0.00000

20

0.12264

0.19973

0.00000

21

-0.29810

-0.08160

0.00000

22

-0.07557

0.14539

0.00000

23

0.00300

-0.08265

0.00000

24

-0.03400

0.15033

0.00000

25

0.03399

-0.15031

0.00000

26

-0.00300

0.08267

0.00000

27

0.07560

-0.14542

0.00000

28

0.29813

0.08162

0.00000

29

-0.12266

-0.19976

0.00000

30

-0.06493

-0.16775

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons