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)

-767.76437

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)

0.01688
b
(cm-1)

0.01298
c
(cm-1)

0.00734

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.73345

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

777.52700

IR Intesity
(km/mol)

108.87900

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

1.60500

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.04213

0.03245

2

0.00000

-0.04213

-0.03244

3

0.00000

-0.01540

0.00909

4

0.00000

-0.01540

-0.00909

5

0.00000

-0.02089

0.04192

6

0.00000

-0.02089

-0.04192

7

0.00000

-0.05815

-0.00331

8

0.00000

-0.05815

0.00331

9

0.00000

0.05798

0.09015

10

0.00000

0.05798

-0.09015

11

0.00000

0.06511

0.00276

12

0.00000

0.06511

-0.00276

13

0.00000

-0.04639

-0.02916

14

0.00000

-0.04639

0.02916

15

0.00000

0.04583

0.00556

16

0.00000

0.04583

-0.00556

17

0.00000

-0.02762

-0.03823

18

0.00000

-0.02761

0.03823

19

0.00000

0.04020

-0.06638

20

0.00000

0.04020

0.06638

21

0.00000

0.04705

0.09496

22

0.00000

0.04705

-0.09496

23

0.00000

0.06025

-0.00308

24

0.00000

0.06025

0.00307

25

0.00000

-0.06253

-0.01997

26

0.00000

-0.06253

0.01996

27

0.00000

0.00006

0.12570

28

0.00000

0.00006

-0.12570

29

0.00000

-0.02483

0.03887

30

0.00000

-0.02483

-0.03887

31

0.00000

-0.00269

-0.09141

32

0.00000

-0.00269

0.09141

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Theoretical spectral database of polycyclic aromatic hydrocarbons