Benzo[a]pyrene (C20H12)

General Molecule Info

Charge: 2

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+2

Electronic States

Energy
(eV)

-767.79023

Description
S0

Multiplicity
1

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)

0.02870
b
(cm-1)

0.00846
c
(cm-1)

0.00654

Dipole Moments

mu_x
(Debye)

-0.17956
mu_y
(Debye)

-0.00356
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1189.83000

IR Intesity
(km/mol)

3.92200

Eigenvectors

Diff mu X
(Debye)

0.19900

Diff mu Y
(Debye)

0.23000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.07460

-0.01595

0.00000

2

0.08067

0.01761

0.00000

3

-0.02285

-0.01011

0.00000

4

0.05179

-0.01932

0.00000

5

-0.05534

-0.02441

0.00000

6

0.00434

0.05465

0.00000

7

0.04619

0.02489

0.00000

8

-0.05439

-0.01440

0.00000

9

0.08089

-0.05537

0.00000

10

-0.05249

0.04434

0.00000

11

-0.01671

0.00489

0.00000

12

-0.03250

0.00770

0.00000

13

0.01643

-0.00976

0.00000

14

-0.02774

-0.01629

0.00000

15

0.00368

0.00006

0.00000

16

0.04014

-0.00492

0.00000

17

0.01030

-0.00609

0.00000

18

-0.01275

0.00510

0.00000

19

-0.00398

-0.01063

0.00000

20

0.01738

0.01306

0.00000

21

0.14381

-0.08832

0.00000

22

-0.09036

-0.11395

0.00000

23

0.06839

-0.12248

0.00000

24

-0.26688

0.29452

0.00000

25

-0.06563

-0.08009

0.00000

26

0.04264

0.07123

0.00000

27

-0.10310

0.06470

0.00000

28

0.35607

0.05766

0.00000

29

-0.03098

-0.01861

0.00000

30

-0.07587

0.07122

0.00000

31

0.00109

-0.04551

0.00000

32

0.03904

0.08742

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons