Benzo[a]pyrene (C20H12)

General Molecule Info

Charge: 1

Inchi:1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H/q+1

Electronic States

Energy
(eV)

-768.18063

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)

0.02857
b
(cm-1)

0.00852
c
(cm-1)

0.00656

Dipole Moments

mu_x
(Debye)

-0.12448
mu_y
(Debye)

-0.13148
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1355.14600

IR Intesity
(km/mol)

16.66200

Eigenvectors

Diff mu X
(Debye)

0.21100

Diff mu Y
(Debye)

0.59100

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00492

0.00770

0.00000

2

-0.02676

-0.00895

0.00000

3

-0.06499

0.10682

0.00000

4

-0.01327

0.02384

0.00000

5

0.03553

-0.10194

0.00000

6

-0.00357

-0.00814

0.00000

7

0.00177

-0.00095

0.00000

8

0.03319

-0.00248

0.00000

9

-0.01525

-0.02459

0.00000

10

0.02006

0.03213

0.00000

11

-0.00196

-0.12878

0.00000

12

0.01440

0.00224

0.00000

13

-0.04184

0.04910

0.00000

14

0.00973

-0.00175

0.00000

15

0.03968

0.05866

0.00000

16

0.00145

-0.00260

0.00000

17

-0.01269

-0.00741

0.00000

18

0.03069

0.01496

0.00000

19

-0.00244

-0.03374

0.00000

20

0.00403

0.03574

0.00000

21

0.17386

-0.19653

0.00000

22

0.00525

-0.09114

0.00000

23

0.01826

0.06086

0.00000

24

-0.03227

0.09300

0.00000

25

-0.03279

-0.14075

0.00000

26

-0.07252

-0.01840

0.00000

27

-0.04664

0.06042

0.00000

28

-0.02885

-0.00918

0.00000

29

-0.07794

-0.05336

0.00000

30

-0.06120

0.11514

0.00000

31

0.05757

0.24628

0.00000

32

-0.05358

-0.18383

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons