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)

795.59400

IR Intesity
(km/mol)

5.99000

Eigenvectors

Diff mu X
(Debye)

0.21100

Diff mu Y
(Debye)

-0.31200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.05360

-0.05323

0.00000

2

-0.06590

0.03766

0.00000

3

-0.03649

-0.04116

0.00000

4

0.01668

0.03151

0.00000

5

0.02211

-0.00368

0.00000

6

-0.02527

0.00378

0.00000

7

-0.03589

-0.06139

0.00000

8

0.13257

-0.02652

0.00000

9

0.05793

0.02554

0.00000

10

-0.02393

-0.00175

0.00000

11

-0.01352

0.00571

0.00000

12

0.03529

-0.03124

0.00000

13

0.02044

0.03897

0.00000

14

-0.00377

-0.02930

0.00000

15

-0.03708

-0.05585

0.00000

16

0.05373

-0.02800

0.00000

17

-0.02220

0.09665

0.00000

18

-0.00553

0.08437

0.00000

19

-0.06873

-0.10348

0.00000

20

-0.07178

0.01250

0.00000

21

0.06416

0.04754

0.00000

22

-0.01469

0.02790

0.00000

23

0.12169

-0.05714

0.00000

24

-0.03411

0.09642

0.00000

25

-0.02415

-0.03291

0.00000

26

0.00052

0.00682

0.00000

27

-0.09510

0.00639

0.00000

28

0.04098

-0.05363

0.00000

29

-0.11747

0.07897

0.00000

30

0.01319

0.06507

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons