Benzo[e]pyrene (C20H12)

General Molecule Info

Charge: -1

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-1

Electronic States

Energy
(eV)

-768.42040

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)

0.01688
b
(cm-1)

0.01288
c
(cm-1)

0.00730

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.55919

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

649.35800

IR Intesity
(km/mol)

0.00000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.02102

0.00000

0.00000

2

0.02102

0.00000

0.00000

3

0.10382

0.00000

0.00000

4

-0.10382

0.00000

0.00000

5

-0.09149

0.00000

0.00000

6

0.09149

0.00000

0.00000

7

-0.00078

0.00000

0.00000

8

0.00078

0.00000

0.00000

9

0.06308

0.00000

0.00000

10

-0.06308

0.00000

0.00000

11

-0.01432

0.00000

0.00000

12

0.01432

0.00000

0.00000

13

-0.00649

0.00000

0.00000

14

0.00649

0.00000

0.00000

15

0.00674

0.00000

0.00000

16

-0.00674

0.00000

0.00000

17

-0.06577

0.00000

0.00000

18

0.06577

0.00000

0.00000

19

0.07357

0.00000

0.00000

20

-0.07357

0.00000

0.00000

21

0.02822

0.00000

0.00000

22

-0.02822

0.00000

0.00000

23

-0.14505

0.00000

0.00000

24

0.14505

0.00000

0.00000

25

0.14027

0.00000

0.00000

26

-0.14027

0.00000

0.00000

27

0.15742

0.00000

0.00000

28

-0.15742

0.00000

0.00000

29

-0.07073

0.00000

0.00000

30

0.07073

0.00000

0.00000

31

0.15734

0.00000

0.00000

32

-0.15734

0.00000

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons