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)

-692.28444

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)

0.03906
b
(cm-1)

0.00854
c
(cm-1)

0.00701

Dipole Moments

mu_x
(Debye)

0.02298
mu_y
(Debye)

-0.00245
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1652.52600

IR Intesity
(km/mol)

0.37300

Eigenvectors

Diff mu X
(Debye)

0.05100

Diff mu Y
(Debye)

-0.07900

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.03484

0.08481

0.00000

2

-0.02788

-0.10110

0.00000

3

-0.04050

-0.06455

0.00000

4

0.01548

0.06596

0.00000

5

-0.00893

-0.02648

0.00000

6

0.02890

0.03569

0.00000

7

-0.02042

0.02165

0.00000

8

-0.01384

0.04929

0.00000

9

0.00567

-0.06687

0.00000

10

0.03333

0.04633

0.00000

11

0.01398

0.00396

0.00000

12

0.02486

-0.06464

0.00000

13

-0.01789

0.07197

0.00000

14

-0.04678

-0.04987

0.00000

15

0.03219

-0.04445

0.00000

16

-0.02248

0.03021

0.00000

17

0.06693

-0.01138

0.00000

18

-0.05824

0.03069

0.00000

19

-0.02370

-0.15189

0.00000

20

0.04148

0.14822

0.00000

21

0.04859

0.05936

0.00000

22

0.01324

-0.05381

0.00000

23

-0.04111

-0.01069

0.00000

24

0.11418

-0.05047

0.00000

25

0.12069

-0.01561

0.00000

26

-0.07951

0.03433

0.00000

27

-0.07372

0.07456

0.00000

28

-0.05108

-0.04170

0.00000

29

-0.09034

-0.04802

0.00000

30

0.03048

-0.07797

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons