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)

940.62700

IR Intesity
(km/mol)

2.85500

Eigenvectors

Diff mu X
(Debye)

0.01100

Diff mu Y
(Debye)

0.26000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.02582

0.07544

0.00000

2

-0.05876

-0.06938

0.00000

3

0.00244

0.03587

0.00000

4

-0.00928

-0.03234

0.00000

5

0.02845

0.02147

0.00000

6

0.00377

-0.03697

0.00000

7

-0.01704

-0.00111

0.00000

8

-0.00138

0.00711

0.00000

9

0.07384

-0.02947

0.00000

10

0.07307

-0.00583

0.00000

11

-0.00397

-0.01147

0.00000

12

0.05471

0.05007

0.00000

13

-0.07938

-0.08122

0.00000

14

-0.02029

0.11515

0.00000

15

-0.03703

-0.03688

0.00000

16

0.05506

-0.01635

0.00000

17

-0.00557

0.04679

0.00000

18

-0.03705

-0.02712

0.00000

19

-0.02540

0.07392

0.00000

20

-0.07318

-0.12332

0.00000

21

0.09859

0.06444

0.00000

22

0.04849

-0.08548

0.00000

23

-0.01032

-0.02871

0.00000

24

-0.03773

-0.11990

0.00000

25

0.04392

0.12743

0.00000

26

0.04398

0.06206

0.00000

27

-0.08287

0.01843

0.00000

28

0.05332

-0.01579

0.00000

29

-0.00341

0.04580

0.00000

30

-0.00488

-0.06387

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons