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)

1546.99700

IR Intesity
(km/mol)

16.29300

Eigenvectors

Diff mu X
(Debye)

-0.21500

Diff mu Y
(Debye)

0.58200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.02318

-0.07289

0.00000

2

0.00293

0.02276

0.00000

3

-0.00317

0.02495

0.00000

4

0.05040

0.03055

0.00000

5

0.01762

0.05038

0.00000

6

-0.01116

-0.03380

0.00000

7

-0.01452

0.02123

0.00000

8

-0.05231

-0.07959

0.00000

9

-0.01208

0.01919

0.00000

10

-0.01664

-0.00481

0.00000

11

-0.07798

0.04428

0.00000

12

0.07421

-0.00729

0.00000

13

0.00502

-0.04029

0.00000

14

0.03692

0.02523

0.00000

15

0.06433

-0.04756

0.00000

16

-0.05717

-0.01654

0.00000

17

0.06723

0.03441

0.00000

18

0.01138

-0.04991

0.00000

19

0.03360

0.14197

0.00000

20

-0.00441

-0.01997

0.00000

21

-0.02787

-0.02027

0.00000

22

-0.02419

-0.01422

0.00000

23

0.04536

0.22594

0.00000

24

-0.08640

0.05235

0.00000

25

-0.12795

-0.01257

0.00000

26

-0.08324

0.17127

0.00000

27

-0.13319

0.17891

0.00000

28

-0.01915

0.11663

0.00000

29

-0.14937

-0.00769

0.00000

30

-0.15948

0.13651

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons