Benzo[e]pyrene (C20H12)

General Molecule Info

Charge: 0

Inchi:1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H

Electronic States

Energy
(eV)

-768.42261

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.01712
b
(cm-1)

0.01286
c
(cm-1)

0.00734

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.03249

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1213.72300

IR Intesity
(km/mol)

2.04400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.22000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.00311

0.04269

2

0.00000

0.00311

0.04269

3

0.00000

-0.00297

0.01273

4

0.00000

0.00297

0.01273

5

0.00000

0.00023

-0.04721

6

0.00000

-0.00023

-0.04721

7

0.00000

-0.01492

-0.01768

8

0.00000

0.01492

-0.01767

9

0.00000

0.05446

0.01621

10

0.00000

-0.05447

0.01621

11

0.00000

0.00103

-0.02576

12

0.00000

-0.00103

-0.02576

13

0.00000

0.03200

-0.01049

14

0.00000

-0.03200

-0.01048

15

0.00000

-0.01924

0.03313

16

0.00000

0.01924

0.03312

17

0.00000

-0.00140

0.00274

18

0.00000

0.00139

0.00274

19

0.00000

-0.00227

0.00086

20

0.00000

0.00227

0.00086

21

0.00000

-0.02029

0.17586

22

0.00000

0.02029

0.17585

23

0.00000

0.03035

-0.00785

24

0.00000

-0.03036

-0.00784

25

0.00000

0.09418

-0.04563

26

0.00000

-0.09417

-0.04563

27

0.00000

0.50409

-0.24506

28

0.00000

-0.50409

-0.24505

29

0.00000

-0.00201

0.05410

30

0.00000

0.00201

0.05411

31

0.00000

-0.03422

-0.01748

32

0.00000

0.03423

-0.01749

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons