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)

3194.75000

IR Intesity
(km/mol)

66.76400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

1.25700

Eigenvectors

#

X

Y

Z

1

0.00000

0.00003

-0.00045

2

0.00000

-0.00003

-0.00045

3

0.00000

-0.00146

-0.00030

4

0.00000

0.00146

-0.00030

5

0.00000

-0.00042

-0.00023

6

0.00000

0.00042

-0.00023

7

0.00000

-0.00008

-0.00152

8

0.00000

0.00008

-0.00152

9

0.00000

-0.00546

-0.00936

10

0.00000

0.00546

-0.00936

11

0.00000

0.01743

-0.02869

12

0.00000

-0.01743

-0.02869

13

0.00000

-0.00360

-0.00600

14

0.00000

0.00360

-0.00600

15

0.00000

0.00533

0.00015

16

0.00000

-0.00533

0.00015

17

0.00000

-0.03525

-0.00045

18

0.00000

0.03525

-0.00045

19

0.00000

-0.01535

0.02743

20

0.00000

0.01535

0.02743

21

0.00000

-0.05205

-0.00048

22

0.00000

0.05205

-0.00048

23

0.00000

-0.20710

0.33539

24

0.00000

0.20710

0.33539

25

0.00000

0.04502

0.07853

26

0.00000

-0.04502

0.07853

27

0.00000

0.06639

0.11512

28

0.00000

-0.06639

0.11512

29

0.00000

0.39179

-0.00310

30

0.00000

-0.39179

-0.00310

31

0.00000

0.17269

-0.29408

32

0.00000

-0.17269

-0.29408

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Theoretical spectral database of polycyclic aromatic hydrocarbons