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)

907.91800

IR Intesity
(km/mol)

11.84400

Eigenvectors

Diff mu X
(Debye)

-0.28700

Diff mu Y
(Debye)

-0.44500

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.07321

-0.01907

0.00000

2

-0.04587

-0.02411

0.00000

3

-0.04818

0.02141

0.00000

4

0.04179

-0.00211

0.00000

5

0.02778

-0.02530

0.00000

6

-0.00864

-0.01463

0.00000

7

0.02663

0.06589

0.00000

8

0.09544

0.00534

0.00000

9

0.05093

-0.00861

0.00000

10

0.02466

0.00166

0.00000

11

-0.02389

0.01045

0.00000

12

-0.10839

-0.03271

0.00000

13

-0.02795

-0.00975

0.00000

14

-0.01027

0.05224

0.00000

15

0.07772

0.04985

0.00000

16

-0.04846

-0.00052

0.00000

17

0.01586

-0.07664

0.00000

18

0.03472

0.01004

0.00000

19

-0.10559

-0.13373

0.00000

20

-0.06747

-0.10140

0.00000

21

0.07041

0.05770

0.00000

22

0.01650

-0.02316

0.00000

23

0.14317

0.16233

0.00000

24

-0.02575

-0.00964

0.00000

25

-0.00280

0.05267

0.00000

26

-0.19443

0.06383

0.00000

27

0.16986

-0.05282

0.00000

28

-0.05021

-0.01687

0.00000

29

0.02635

-0.07367

0.00000

30

0.01199

0.03382

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons