Benzo[e]pyrene (C20H12)

General Molecule Info

Charge: 2

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/q+2

Electronic States

Energy
(eV)

-768.17180

Description
D0

Multiplicity
2

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)

0.01701
b
(cm-1)

0.01294
c
(cm-1)

0.00735

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.49136

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1503.31800

IR Intesity
(km/mol)

5.74200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.36900

Eigenvectors

#

X

Y

Z

1

0.00000

0.02998

-0.02468

2

0.00000

-0.02998

-0.02468

3

0.00000

0.01343

0.03301

4

0.00000

-0.01343

0.03301

5

0.00000

-0.03441

0.02742

6

0.00000

0.03441

0.02742

7

0.00000

-0.06710

-0.01470

8

0.00000

0.06710

-0.01470

9

0.00000

0.04325

-0.01321

10

0.00000

-0.04325

-0.01321

11

0.00000

-0.02962

-0.03611

12

0.00000

0.02962

-0.03611

13

0.00000

0.03016

-0.03759

14

0.00000

-0.03016

-0.03759

15

0.00000

0.00137

0.05491

16

0.00000

-0.00137

0.05491

17

0.00000

0.03760

0.08156

18

0.00000

-0.03760

0.08156

19

0.00000

-0.03665

-0.04777

20

0.00000

0.03665

-0.04777

21

0.00000

0.00085

-0.07942

22

0.00000

-0.00085

-0.07942

23

0.00000

0.13188

0.06041

24

0.00000

-0.13188

0.06041

25

0.00000

-0.07281

0.01499

26

0.00000

0.07281

0.01499

27

0.00000

-0.06623

0.05041

28

0.00000

0.06623

0.05041

29

0.00000

0.03801

-0.29787

30

0.00000

-0.03801

-0.29787

31

0.00000

0.01710

-0.02056

32

0.00000

-0.01710

-0.02056

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons