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)

1078.46700

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

0.00000

0.00000

-0.00301

2

0.00000

0.00000

0.00302

3

0.00000

0.00000

-0.00550

4

0.00000

0.00000

0.01064

5

0.00000

0.00000

-0.00606

6

0.00000

0.00000

0.00344

7

0.00000

0.00000

-0.02957

8

0.00000

0.00000

0.07400

9

0.00000

0.00000

-0.08071

10

0.00000

0.00000

0.03696

11

0.00000

0.00000

-0.03695

12

0.00000

0.00000

0.08068

13

0.00000

0.00000

-0.07398

14

0.00000

0.00000

0.02957

15

0.00000

0.00000

-0.00344

16

0.00000

0.00000

0.00606

17

0.00000

0.00000

-0.01064

18

0.00000

0.00000

0.00550

19

0.00000

0.00000

-0.05122

20

0.00000

0.00000

-0.16456

21

0.00000

0.00000

0.39549

22

0.00000

0.00000

-0.35315

23

0.00000

0.00000

0.11621

24

0.00000

0.00000

-0.01111

25

0.00000

0.00000

0.01114

26

0.00000

0.00000

-0.11617

27

0.00000

0.00000

0.35303

28

0.00000

0.00000

-0.39534

29

0.00000

0.00000

0.16449

30

0.00000

0.00000

0.05118

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Theoretical spectral database of polycyclic aromatic hydrocarbons