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)

360.34000

IR Intesity
(km/mol)

0.03700

Eigenvectors

Diff mu X
(Debye)

-0.02800

Diff mu Y
(Debye)

0.01000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00772

-0.00830

0.00000

2

0.03832

0.00838

0.00000

3

-0.03019

-0.01023

0.00000

4

-0.02447

-0.01629

0.00000

5

0.06998

0.02601

0.00000

6

0.06290

0.00720

0.00000

7

-0.07825

-0.03348

0.00000

8

-0.02395

-0.04521

0.00000

9

0.04141

0.08410

0.00000

10

0.03353

0.00845

0.00000

11

-0.05138

-0.07947

0.00000

12

-0.05086

-0.06397

0.00000

13

0.00193

0.08663

0.00000

14

-0.00879

0.05338

0.00000

15

-0.06926

0.01681

0.00000

16

0.00455

0.03654

0.00000

17

0.05034

-0.01325

0.00000

18

0.02233

-0.07388

0.00000

19

-0.00208

-0.04702

0.00000

20

0.05074

0.05571

0.00000

21

0.05733

0.13446

0.00000

22

0.02166

-0.02946

0.00000

23

-0.02539

-0.04646

0.00000

24

-0.01491

0.10609

0.00000

25

-0.05087

0.04369

0.00000

26

-0.07269

-0.04144

0.00000

27

-0.10415

0.05503

0.00000

28

0.02505

0.09496

0.00000

29

0.09960

-0.00403

0.00000

30

0.06517

-0.12388

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons