Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: 0

Inchi:1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H

Electronic States

Energy
(eV)

-691.62999

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants

a
(cm-1)

0.03982
b
(cm-1)

0.00842
c
(cm-1)

0.00695

Dipole Moments

mu_x
(Debye)

-0.27351
mu_y
(Debye)

0.67795
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1055.54800

IR Intesity
(km/mol)

0.15800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.06100

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.00216

2

0.00000

0.00000

0.04244

3

0.00000

0.00000

-0.00282

4

0.00000

0.00000

-0.03421

5

0.00000

0.00000

-0.00277

6

0.00000

0.00000

-0.01779

7

0.00000

0.00000

0.00857

8

0.00000

0.00000

0.09966

9

0.00000

0.00000

0.01323

10

0.00000

0.00000

0.01894

11

0.00000

0.00000

0.03854

12

0.00000

0.00000

-0.11030

13

0.00000

0.00000

-0.01803

14

0.00000

0.00000

-0.00078

15

0.00000

0.00000

-0.03424

16

0.00000

0.00000

0.04425

17

0.00000

0.00000

-0.00300

18

0.00000

0.00000

-0.03468

19

0.00000

0.00000

0.02365

20

0.00000

0.00000

-0.19373

21

0.00000

0.00000

-0.05402

22

0.00000

0.00000

-0.09155

23

0.00000

0.00000

-0.44292

24

0.00000

0.00000

0.09056

25

0.00000

0.00000

0.00123

26

0.00000

0.00000

0.50963

27

0.00000

0.00000

0.14533

28

0.00000

0.00000

-0.21663

29

0.00000

0.00000

0.00439

30

0.00000

0.00000

0.16636

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Theoretical spectral database of polycyclic aromatic hydrocarbons