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)

-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)

158.74700

IR Intesity
(km/mol)

1.11000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.16200

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.02905

2

0.00000

0.00000

0.01386

3

0.00000

0.00000

-0.04229

4

0.00000

0.00000

0.03207

5

0.00000

0.00000

-0.03864

6

0.00000

0.00000

0.03595

7

0.00000

0.00000

0.05451

8

0.00000

0.00000

0.09021

9

0.00000

0.00000

0.04942

10

0.00000

0.00000

0.09271

11

0.00000

0.00000

-0.08469

12

0.00000

0.00000

-0.02328

13

0.00000

0.00000

-0.08124

14

0.00000

0.00000

-0.01827

15

0.00000

0.00000

-0.07475

16

0.00000

0.00000

-0.07457

17

0.00000

0.00000

-0.07494

18

0.00000

0.00000

0.02976

19

0.00000

0.00000

0.09677

20

0.00000

0.00000

0.01367

21

0.00000

0.00000

0.10224

22

0.00000

0.00000

0.15334

23

0.00000

0.00000

0.07964

24

0.00000

0.00000

0.15431

25

0.00000

0.00000

-0.03180

26

0.00000

0.00000

-0.08308

27

0.00000

0.00000

-0.02329

28

0.00000

0.00000

-0.13709

29

0.00000

0.00000

0.19706

30

0.00000

0.00000

0.06519

31

0.00000

0.00000

-0.12382

32

0.00000

0.00000

0.03764

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons