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)

1376.95200

IR Intesity
(km/mol)

789.49800

Eigenvectors

Diff mu X
(Debye)

0.77400

Diff mu Y
(Debye)

4.25300

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.01131

-0.07137

0.00000

2

-0.00768

-0.04987

0.00000

3

0.06615

-0.01712

0.00000

4

-0.08726

0.04859

0.00000

5

-0.07472

0.04106

0.00000

6

0.08532

-0.02789

0.00000

7

0.04074

0.05177

0.00000

8

0.01566

0.05903

0.00000

9

0.01988

0.05541

0.00000

10

0.01371

0.05568

0.00000

11

-0.06655

-0.06156

0.00000

12

0.03297

-0.04648

0.00000

13

0.02761

-0.04299

0.00000

14

-0.04983

-0.01871

0.00000

15

-0.03374

0.03598

0.00000

16

0.00731

-0.02442

0.00000

17

0.02445

0.00382

0.00000

18

-0.00105

0.02290

0.00000

19

0.02072

0.04942

0.00000

20

-0.05218

-0.21556

0.00000

21

0.00256

0.00376

0.00000

22

0.00704

0.02427

0.00000

23

0.01066

0.05532

0.00000

24

0.00572

-0.02290

0.00000

25

0.00894

-0.00513

0.00000

26

0.05374

-0.07305

0.00000

27

0.05792

-0.06354

0.00000

28

-0.00603

-0.06697

0.00000

29

-0.01036

-0.00501

0.00000

30

-0.11856

0.15468

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons