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)

1278.36500

IR Intesity
(km/mol)

49.69000

Eigenvectors

Diff mu X
(Debye)

-0.46000

Diff mu Y
(Debye)

0.98200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.05086

-0.02489

0.00000

2

-0.03944

0.01911

0.00000

3

0.06959

0.03880

0.00000

4

0.02275

-0.02037

0.00000

5

0.04029

0.00345

0.00000

6

0.03113

0.05573

0.00000

7

0.10862

0.00561

0.00000

8

-0.02617

-0.02077

0.00000

9

-0.03309

-0.01246

0.00000

10

-0.00121

0.00363

0.00000

11

0.03446

-0.00779

0.00000

12

-0.02820

0.01170

0.00000

13

0.00031

0.01434

0.00000

14

0.01138

-0.02344

0.00000

15

-0.07075

0.03744

0.00000

16

-0.00395

-0.03802

0.00000

17

0.01607

0.00798

0.00000

18

-0.00551

-0.01044

0.00000

19

-0.09843

-0.20974

0.00000

20

-0.09266

-0.16783

0.00000

21

-0.02873

-0.00195

0.00000

22

-0.04072

-0.14743

0.00000

23

-0.07086

-0.17013

0.00000

24

0.03249

-0.02181

0.00000

25

-0.02423

-0.03284

0.00000

26

-0.20009

0.20079

0.00000

27

-0.31073

0.31464

0.00000

28

-0.05673

-0.19452

0.00000

29

-0.03042

-0.00400

0.00000

30

0.02326

-0.03688

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons