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)

3250.11200

IR Intesity
(km/mol)

0.52400

Eigenvectors

Diff mu X
(Debye)

-0.01400

Diff mu Y
(Debye)

0.11000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00035

-0.00021

0.00000

2

-0.00066

0.00032

0.00000

3

0.01547

0.01046

0.00000

4

0.00269

-0.00148

0.00000

5

-0.00024

-0.00079

0.00000

6

-0.00022

-0.00026

0.00000

7

0.00199

-0.00133

0.00000

8

0.01277

0.00809

0.00000

9

-0.00641

0.04039

0.00000

10

-0.00919

0.00154

0.00000

11

0.01459

-0.00250

0.00000

12

0.01013

-0.06348

0.00000

13

-0.02020

-0.01278

0.00000

14

-0.00346

0.00220

0.00000

15

0.00030

0.00041

0.00000

16

0.00027

0.00107

0.00000

17

-0.00166

0.00088

0.00000

18

-0.01001

-0.00674

0.00000

19

-0.02894

0.01235

0.00000

20

0.08909

-0.03077

0.00000

21

0.06993

-0.44831

0.00000

22

-0.12711

-0.09856

0.00000

23

-0.01900

0.00672

0.00000

24

0.11257

0.07845

0.00000

25

-0.17423

-0.12150

0.00000

26

0.03381

-0.01188

0.00000

27

0.20094

0.15584

0.00000

28

-0.10991

0.70481

0.00000

29

-0.14170

0.04906

0.00000

30

0.01738

-0.00772

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons