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)

73.11900

IR Intesity
(km/mol)

1.75100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.20400

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.07172

2

0.00000

0.00000

0.07172

3

0.00000

0.00000

0.05572

4

0.00000

0.00000

0.00668

5

0.00000

0.00000

-0.01486

6

0.00000

0.00000

0.04817

7

0.00000

0.00000

0.06316

8

0.00000

0.00000

-0.01472

9

0.00000

0.00000

-0.10491

10

0.00000

0.00000

-0.09673

11

0.00000

0.00000

-0.09672

12

0.00000

0.00000

-0.10491

13

0.00000

0.00000

-0.01472

14

0.00000

0.00000

0.06316

15

0.00000

0.00000

0.04817

16

0.00000

0.00000

-0.01485

17

0.00000

0.00000

0.00668

18

0.00000

0.00000

0.05571

19

0.00000

0.00000

-0.02293

20

0.00000

0.00000

-0.15407

21

0.00000

0.00000

-0.17297

22

0.00000

0.00000

-0.00681

23

0.00000

0.00000

0.13125

24

0.00000

0.00000

0.05593

25

0.00000

0.00000

0.05595

26

0.00000

0.00000

0.13124

27

0.00000

0.00000

-0.00682

28

0.00000

0.00000

-0.17297

29

0.00000

0.00000

-0.15406

30

0.00000

0.00000

-0.02294

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Theoretical spectral database of polycyclic aromatic hydrocarbons