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)

1413.45600

IR Intesity
(km/mol)

41.34500

Eigenvectors

Diff mu X
(Debye)

-0.50600

Diff mu Y
(Debye)

-0.85000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.04744

0.00991

0.00000

2

-0.00926

0.04936

0.00000

3

-0.11747

-0.03325

0.00000

4

0.09484

-0.03631

0.00000

5

-0.01827

-0.00162

0.00000

6

-0.01104

-0.01977

0.00000

7

0.07119

0.03310

0.00000

8

-0.01794

-0.03107

0.00000

9

0.01618

0.06063

0.00000

10

0.02075

0.00780

0.00000

11

-0.02944

-0.05822

0.00000

12

0.00174

0.03929

0.00000

13

0.01513

-0.03404

0.00000

14

-0.04738

-0.00631

0.00000

15

-0.03200

0.05305

0.00000

16

-0.01358

-0.08450

0.00000

17

0.06008

-0.00057

0.00000

18

-0.06178

0.06159

0.00000

19

0.06171

0.06253

0.00000

20

-0.00429

0.06318

0.00000

21

-0.05027

-0.16182

0.00000

22

0.02261

0.01319

0.00000

23

-0.01689

-0.03492

0.00000

24

0.02326

-0.04235

0.00000

25

0.08883

0.02695

0.00000

26

0.10346

-0.07385

0.00000

27

-0.02458

0.04477

0.00000

28

0.05039

0.10307

0.00000

29

0.03768

-0.00635

0.00000

30

0.07519

-0.10229

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons