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)

3205.24700

IR Intesity
(km/mol)

4.44100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.32400

Eigenvectors

#

X

Y

Z

1

0.00000

0.00026

-0.00015

2

0.00000

-0.00026

-0.00015

3

0.00000

0.00049

-0.00010

4

0.00000

-0.00049

-0.00010

5

0.00000

0.00219

-0.00086

6

0.00000

-0.00219

-0.00086

7

0.00000

-0.00016

0.00011

8

0.00000

0.00016

0.00011

9

0.00000

0.01053

0.01652

10

0.00000

-0.01053

0.01652

11

0.00000

-0.00627

0.00890

12

0.00000

0.00627

0.00890

13

0.00000

-0.02368

-0.04251

14

0.00000

0.02368

-0.04251

15

0.00000

0.02293

0.00143

16

0.00000

-0.02293

0.00143

17

0.00000

0.00344

0.00002

18

0.00000

-0.00344

0.00002

19

0.00000

-0.00125

0.00189

20

0.00000

0.00125

0.00189

21

0.00000

-0.27821

-0.00206

22

0.00000

0.27821

-0.00206

23

0.00000

0.06656

-0.10644

24

0.00000

-0.06656

-0.10644

25

0.00000

0.27110

0.49065

26

0.00000

-0.27110

0.49065

27

0.00000

-0.10866

-0.18427

28

0.00000

0.10866

-0.18427

29

0.00000

-0.03925

0.00057

30

0.00000

0.03925

0.00057

31

0.00000

0.01298

-0.02263

32

0.00000

-0.01298

-0.02263

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Theoretical spectral database of polycyclic aromatic hydrocarbons