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)

1015.29600

IR Intesity
(km/mol)

2.59900

Eigenvectors

Diff mu X
(Debye)

0.15900

Diff mu Y
(Debye)

0.19000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.02490

-0.03295

0.00000

2

0.06431

-0.06167

0.00000

3

-0.07767

0.11717

0.00000

4

-0.01843

-0.01822

0.00000

5

0.02797

-0.02666

0.00000

6

-0.00827

-0.02282

0.00000

7

-0.02334

0.09908

0.00000

8

0.03746

-0.00090

0.00000

9

-0.05677

0.01096

0.00000

10

-0.06205

0.03403

0.00000

11

-0.01168

-0.00328

0.00000

12

0.01449

0.01046

0.00000

13

0.03180

0.02176

0.00000

14

0.02163

-0.01314

0.00000

15

-0.00278

-0.02128

0.00000

16

0.08319

-0.04193

0.00000

17

-0.00530

0.03916

0.00000

18

-0.05446

-0.05629

0.00000

19

-0.03534

-0.24532

0.00000

20

0.05415

-0.09658

0.00000

21

-0.05813

0.00504

0.00000

22

-0.04528

0.09272

0.00000

23

0.04186

0.01389

0.00000

24

0.07411

-0.02660

0.00000

25

0.07180

0.00068

0.00000

26

-0.03765

0.07175

0.00000

27

0.04321

-0.06670

0.00000

28

0.07031

-0.08243

0.00000

29

0.01286

0.03920

0.00000

30

-0.01349

-0.10454

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons