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)

-768.43015

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)

0.02846
b
(cm-1)

0.00844
c
(cm-1)

0.00651

Dipole Moments

mu_x
(Debye)

0.18438
mu_y
(Debye)

0.13618
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3144.41100

IR Intesity
(km/mol)

21.17200

Eigenvectors

Diff mu X
(Debye)

0.33100

Diff mu Y
(Debye)

-0.62600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00003

0.00025

0.00000

2

-0.00015

0.00029

0.00000

3

-0.00006

0.00031

0.00000

4

0.00022

0.00191

0.00000

5

-0.00080

-0.00123

0.00000

6

-0.00029

0.00086

0.00000

7

0.00999

0.00795

0.00000

8

-0.02985

0.01003

0.00000

9

-0.00960

0.00337

0.00000

10

0.01695

0.01590

0.00000

11

0.00016

0.00039

0.00000

12

0.01026

-0.00319

0.00000

13

-0.04206

0.01307

0.00000

14

0.00157

0.00181

0.00000

15

0.00071

0.00253

0.00000

16

0.00341

-0.01851

0.00000

17

-0.01556

0.00291

0.00000

18

0.02457

0.02321

0.00000

19

0.00147

-0.01470

0.00000

20

0.02615

-0.00743

0.00000

21

-0.12209

-0.10466

0.00000

22

0.35765

-0.11707

0.00000

23

0.12572

-0.04056

0.00000

24

-0.20688

-0.18441

0.00000

25

-0.10662

0.03333

0.00000

26

0.49805

-0.16124

0.00000

27

-0.02894

-0.02846

0.00000

28

-0.04169

0.20508

0.00000

29

-0.03674

0.16474

0.00000

30

-0.29300

-0.27333

0.00000

31

0.18437

-0.05131

0.00000

32

-0.29557

0.08463

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons