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)

1651.21900

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

0.09244

-0.07200

0.00000

2

-0.09244

0.07200

0.00000

3

0.08267

-0.07227

0.00000

4

-0.03689

0.00424

0.00000

5

0.05309

0.00684

0.00000

6

-0.05770

0.02104

0.00000

7

0.01899

-0.00613

0.00000

8

-0.02292

0.01513

0.00000

9

0.03107

0.00214

0.00000

10

-0.02081

-0.01308

0.00000

11

0.02082

0.01308

0.00000

12

-0.03108

-0.00214

0.00000

13

0.02293

-0.01513

0.00000

14

-0.01899

0.00613

0.00000

15

0.05771

-0.02104

0.00000

16

-0.05310

-0.00683

0.00000

17

0.03690

-0.00425

0.00000

18

-0.08268

0.07228

0.00000

19

-0.01720

0.07349

0.00000

20

-0.00129

0.04531

0.00000

21

-0.03306

-0.00798

0.00000

22

0.01670

-0.03747

0.00000

23

0.03505

0.03231

0.00000

24

0.09598

-0.19762

0.00000

25

-0.09597

0.19760

0.00000

26

-0.03506

-0.03230

0.00000

27

-0.01671

0.03748

0.00000

28

0.03308

0.00798

0.00000

29

0.00130

-0.04531

0.00000

30

0.01721

-0.07348

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons