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)

885.14000

IR Intesity
(km/mol)

58.33500

Eigenvectors

Diff mu X
(Debye)

1.17500

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.01985

0.00000

0.00000

2

-0.01985

0.00000

0.00000

3

0.04354

0.00000

0.00000

4

0.04354

0.00000

0.00000

5

0.07021

0.00000

0.00000

6

0.07021

0.00000

0.00000

7

-0.01583

0.00000

0.00000

8

-0.01583

0.00000

0.00000

9

-0.07434

0.00000

0.00000

10

-0.07434

0.00000

0.00000

11

-0.05341

0.00000

0.00000

12

-0.05341

0.00000

0.00000

13

-0.01775

0.00000

0.00000

14

-0.01775

0.00000

0.00000

15

-0.00950

0.00000

0.00000

16

-0.00950

0.00000

0.00000

17

0.00741

0.00000

0.00000

18

0.00741

0.00000

0.00000

19

0.00067

0.00000

0.00000

20

0.00067

0.00000

0.00000

21

0.21440

0.00000

0.00000

22

0.21440

0.00000

0.00000

23

0.20598

0.00000

0.00000

24

0.20598

0.00000

0.00000

25

-0.03452

0.00000

0.00000

26

-0.03452

0.00000

0.00000

27

0.46042

0.00000

0.00000

28

0.46042

0.00000

0.00000

29

-0.01227

0.00000

0.00000

30

-0.01227

0.00000

0.00000

31

-0.01420

0.00000

0.00000

32

-0.01420

0.00000

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons