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)

1174.68000

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

-0.03877

0.00983

0.00000

2

0.03879

-0.00983

0.00000

3

0.00410

-0.06096

0.00000

4

-0.03838

0.06449

0.00000

5

0.04656

-0.01192

0.00000

6

0.00698

0.02943

0.00000

7

-0.02307

0.02481

0.00000

8

0.04544

-0.02680

0.00000

9

-0.01276

0.01664

0.00000

10

-0.03874

-0.00546

0.00000

11

0.03876

0.00547

0.00000

12

0.01275

-0.01666

0.00000

13

-0.04545

0.02682

0.00000

14

0.02307

-0.02483

0.00000

15

-0.00699

-0.02943

0.00000

16

-0.04655

0.01194

0.00000

17

0.03838

-0.06447

0.00000

18

-0.00411

0.06093

0.00000

19

0.04228

0.28547

0.00000

20

-0.10820

-0.18695

0.00000

21

0.03734

0.02745

0.00000

22

0.16043

-0.16943

0.00000

23

-0.02748

0.02310

0.00000

24

-0.12014

0.23367

0.00000

25

0.12017

-0.23375

0.00000

26

0.02747

-0.02318

0.00000

27

-0.16049

0.16952

0.00000

28

-0.03742

-0.02748

0.00000

29

0.10825

0.18702

0.00000

30

-0.04225

-0.28537

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons