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)

395.25200

IR Intesity
(km/mol)

0.01100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.01600

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.02757

2

0.00000

0.00000

0.00265

3

0.00000

0.00000

-0.02629

4

0.00000

0.00000

0.02173

5

0.00000

0.00000

0.04690

6

0.00000

0.00000

-0.05866

7

0.00000

0.00000

-0.04084

8

0.00000

0.00000

0.06940

9

0.00000

0.00000

0.07578

10

0.00000

0.00000

-0.06538

11

0.00000

0.00000

-0.01405

12

0.00000

0.00000

-0.06668

13

0.00000

0.00000

-0.07178

14

0.00000

0.00000

0.03613

15

0.00000

0.00000

-0.07202

16

0.00000

0.00000

0.02702

17

0.00000

0.00000

0.08742

18

0.00000

0.00000

-0.08133

19

0.00000

0.00000

0.01536

20

0.00000

0.00000

0.07311

21

0.00000

0.00000

-0.11961

22

0.00000

0.00000

0.13730

23

0.00000

0.00000

0.14220

24

0.00000

0.00000

-0.13255

25

0.00000

0.00000

-0.16966

26

0.00000

0.00000

-0.11627

27

0.00000

0.00000

0.11079

28

0.00000

0.00000

0.06893

29

0.00000

0.00000

0.03591

30

0.00000

0.00000

-0.21284

31

0.00000

0.00000

0.23275

32

0.00000

0.00000

0.18899

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons