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)

164.77800

IR Intesity
(km/mol)

0.09600

Eigenvectors

Diff mu X
(Debye)

-0.04300

Diff mu Y
(Debye)

0.02000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.04856

-0.02593

0.00000

2

-0.03948

0.00376

0.00000

3

-0.06197

0.00120

0.00000

4

-0.05788

-0.00167

0.00000

5

-0.02424

-0.03584

0.00000

6

-0.01606

-0.01288

0.00000

7

-0.03551

0.02215

0.00000

8

-0.03992

-0.01984

0.00000

9

0.01462

-0.07972

0.00000

10

0.03588

-0.00229

0.00000

11

-0.00686

0.00199

0.00000

12

-0.01398

-0.01701

0.00000

13

0.06371

-0.07228

0.00000

14

0.07357

-0.03702

0.00000

15

-0.01611

0.08662

0.00000

16

0.03711

0.10238

0.00000

17

0.06575

0.06900

0.00000

18

0.04535

0.01621

0.00000

19

-0.05321

-0.03804

0.00000

20

-0.03338

0.02396

0.00000

21

0.00118

-0.12601

0.00000

22

0.04882

0.04057

0.00000

23

-0.04692

-0.04324

0.00000

24

0.08524

-0.09539

0.00000

25

0.10558

-0.02939

0.00000

26

-0.00187

-0.02888

0.00000

27

-0.04378

0.11695

0.00000

28

0.04843

0.13704

0.00000

29

0.10498

0.07656

0.00000

30

0.07778

-0.02032

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons