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)

1294.46700

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

0.00204

-0.01676

0.00000

2

-0.00204

0.01678

0.00000

3

-0.02407

-0.01761

0.00000

4

-0.00737

0.00963

0.00000

5

0.02059

0.12882

0.00000

6

-0.00750

-0.03413

0.00000

7

-0.00433

-0.01142

0.00000

8

0.00382

0.00871

0.00000

9

0.01672

-0.01962

0.00000

10

0.01051

-0.02422

0.00000

11

-0.01052

0.02423

0.00000

12

-0.01672

0.01962

0.00000

13

-0.00382

-0.00870

0.00000

14

0.00433

0.01140

0.00000

15

0.00751

0.03411

0.00000

16

-0.02059

-0.12882

0.00000

17

0.00737

-0.00963

0.00000

18

0.02406

0.01761

0.00000

19

-0.12726

-0.27841

0.00000

20

-0.07463

-0.27193

0.00000

21

-0.11551

-0.04327

0.00000

22

0.04160

-0.03963

0.00000

23

0.06392

0.19152

0.00000

24

-0.03210

0.10306

0.00000

25

0.03207

-0.10302

0.00000

26

-0.06391

-0.19151

0.00000

27

-0.04162

0.03965

0.00000

28

0.11550

0.04326

0.00000

29

0.07464

0.27196

0.00000

30

0.12723

0.27833

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons