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)

-692.28642

Description
D0

Multiplicity
2

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)

0.03906
b
(cm-1)

0.00844
c
(cm-1)

0.00694

Dipole Moments

mu_x
(Debye)

-0.13629
mu_y
(Debye)

0.70909
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1326.90800

IR Intesity
(km/mol)

44.14000

Eigenvectors

Diff mu X
(Debye)

-0.84900

Diff mu Y
(Debye)

-0.57000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.02948

0.06658

0.00000

2

-0.05033

-0.00711

0.00000

3

-0.03658

0.00615

0.00000

4

-0.00865

0.00656

0.00000

5

0.09162

-0.08425

0.00000

6

0.11471

-0.00307

0.00000

7

0.00734

-0.02568

0.00000

8

0.00673

-0.00541

0.00000

9

-0.05175

-0.02375

0.00000

10

-0.03455

0.05038

0.00000

11

-0.00256

0.00093

0.00000

12

-0.00392

0.00904

0.00000

13

0.01561

0.02921

0.00000

14

-0.00686

-0.02931

0.00000

15

0.01473

-0.02499

0.00000

16

-0.01709

0.00338

0.00000

17

0.00161

0.00172

0.00000

18

-0.00269

0.00715

0.00000

19

0.05982

0.39833

0.00000

20

-0.14525

-0.35218

0.00000

21

-0.07951

-0.13800

0.00000

22

0.00804

0.18476

0.00000

23

0.03239

0.07321

0.00000

24

-0.03337

0.07999

0.00000

25

-0.05636

-0.03954

0.00000

26

0.05526

-0.05426

0.00000

27

-0.01655

0.01174

0.00000

28

0.01633

0.11041

0.00000

29

0.04466

0.01200

0.00000

30

0.02045

-0.01883

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons