Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: -1

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/q-1

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)

1397.59300

IR Intesity
(km/mol)

391.76100

Eigenvectors

Diff mu X
(Debye)

0.07600

Diff mu Y
(Debye)

-3.04400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00419

-0.02229

0.00000

2

-0.00285

-0.00138

0.00000

3

-0.00010

0.05371

0.00000

4

-0.03839

-0.02964

0.00000

5

-0.05493

-0.03374

0.00000

6

0.04794

-0.02731

0.00000

7

0.03465

-0.02321

0.00000

8

0.01515

0.03518

0.00000

9

0.00430

0.05318

0.00000

10

0.03862

0.10242

0.00000

11

-0.07646

-0.03183

0.00000

12

0.03947

-0.01251

0.00000

13

0.07166

-0.04643

0.00000

14

-0.06566

-0.03509

0.00000

15

-0.00403

0.03443

0.00000

16

-0.01573

-0.04614

0.00000

17

0.04197

-0.00157

0.00000

18

-0.03652

0.04603

0.00000

19

0.02893

0.12862

0.00000

20

-0.06072

-0.22819

0.00000

21

0.00816

0.07146

0.00000

22

-0.06604

-0.29590

0.00000

23

-0.00121

-0.02519

0.00000

24

-0.10475

0.13878

0.00000

25

-0.01944

-0.02592

0.00000

26

0.08971

-0.06541

0.00000

27

0.07427

-0.06143

0.00000

28

0.06164

0.17313

0.00000

29

0.07125

0.00305

0.00000

30

-0.02085

0.02258

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons