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)

794.54500

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

0.05057

0.00092

0.00000

2

-0.05057

-0.00092

0.00000

3

-0.10612

-0.07508

0.00000

4

0.01343

-0.04162

0.00000

5

0.02164

0.00232

0.00000

6

0.03393

-0.02184

0.00000

7

0.02652

-0.03003

0.00000

8

-0.04253

-0.04729

0.00000

9

-0.00502

0.07131

0.00000

10

-0.00792

0.05977

0.00000

11

0.00792

-0.05977

0.00000

12

0.00502

-0.07131

0.00000

13

0.04253

0.04728

0.00000

14

-0.02653

0.03003

0.00000

15

-0.03394

0.02184

0.00000

16

-0.02164

-0.00232

0.00000

17

-0.01342

0.04162

0.00000

18

0.10612

0.07508

0.00000

19

0.03433

0.01385

0.00000

20

-0.01979

0.03378

0.00000

21

0.08411

0.08740

0.00000

22

-0.02076

-0.07590

0.00000

23

0.04656

0.03316

0.00000

24

0.12181

0.05764

0.00000

25

-0.12181

-0.05763

0.00000

26

-0.04657

-0.03316

0.00000

27

0.02076

0.07589

0.00000

28

-0.08410

-0.08740

0.00000

29

0.01979

-0.03377

0.00000

30

-0.03432

-0.01385

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons