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)

-692.03603

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)

0.03932
b
(cm-1)

0.00852
c
(cm-1)

0.00700

Dipole Moments

mu_x
(Debye)

0.12919
mu_y
(Debye)

-0.56125
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1250.68300

IR Intesity
(km/mol)

61.35100

Eigenvectors

Diff mu X
(Debye)

0.01500

Diff mu Y
(Debye)

1.20500

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00298

0.01196

0.00000

2

-0.01118

-0.00162

0.00000

3

0.01056

0.00357

0.00000

4

-0.05343

-0.08651

0.00000

5

-0.00613

-0.01186

0.00000

6

0.02249

-0.09424

0.00000

7

0.02770

-0.00045

0.00000

8

0.04045

0.01490

0.00000

9

0.00200

-0.00901

0.00000

10

-0.02761

0.04316

0.00000

11

0.01072

0.00277

0.00000

12

0.00357

0.00218

0.00000

13

-0.01145

0.02397

0.00000

14

0.00788

0.00449

0.00000

15

-0.01700

0.00730

0.00000

16

0.00106

-0.00666

0.00000

17

-0.00499

0.00384

0.00000

18

0.00024

-0.00611

0.00000

19

0.01115

0.06309

0.00000

20

0.12869

0.52247

0.00000

21

-0.06018

-0.23980

0.00000

22

0.00057

0.15512

0.00000

23

0.12633

0.28085

0.00000

24

-0.21773

0.23554

0.00000

25

0.25454

0.06351

0.00000

26

-0.04482

0.05354

0.00000

27

-0.07519

0.07685

0.00000

28

0.00843

0.01396

0.00000

29

-0.06973

-0.00818

0.00000

30

0.03441

-0.04604

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons