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)

1219.42500

IR Intesity
(km/mol)

5.69000

Eigenvectors

Diff mu X
(Debye)

-0.30200

Diff mu Y
(Debye)

0.20800

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.09468

-0.01876

0.00000

2

0.02845

-0.00346

0.00000

3

-0.01700

-0.00326

0.00000

4

0.04102

0.02538

0.00000

5

-0.03018

0.03309

0.00000

6

0.04296

-0.03675

0.00000

7

0.04737

-0.05062

0.00000

8

-0.04571

0.04226

0.00000

9

0.02592

0.06421

0.00000

10

-0.02348

-0.06522

0.00000

11

-0.01487

0.04039

0.00000

12

0.01315

0.02276

0.00000

13

0.01473

-0.03440

0.00000

14

0.02873

0.00841

0.00000

15

-0.00088

-0.02075

0.00000

16

-0.04061

-0.01050

0.00000

17

0.00348

0.02304

0.00000

18

-0.02085

-0.01554

0.00000

19

0.02112

0.01736

0.00000

20

-0.00327

-0.01417

0.00000

21

0.26562

-0.31386

0.00000

22

-0.02526

0.12408

0.00000

23

0.11997

0.35144

0.00000

24

-0.00568

-0.09668

0.00000

25

0.01460

0.02204

0.00000

26

0.00986

-0.05758

0.00000

27

0.00470

0.04246

0.00000

28

-0.20668

-0.04373

0.00000

29

0.21530

0.06479

0.00000

30

-0.05721

0.01875

0.00000

31

-0.01501

-0.05245

0.00000

32

-0.02762

-0.10080

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons