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)

-768.42040

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)

1266.33700

IR Intesity
(km/mol)

1.53400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.19100

Eigenvectors

#

X

Y

Z

1

0.00000

0.04542

-0.02225

2

0.00000

-0.04542

-0.02225

3

0.00000

-0.02228

-0.01628

4

0.00000

0.02228

-0.01628

5

0.00000

0.11755

-0.05173

6

0.00000

-0.11755

-0.05173

7

0.00000

0.00388

0.05326

8

0.00000

-0.00388

0.05326

9

0.00000

0.02677

0.04993

10

0.00000

-0.02677

0.04993

11

0.00000

-0.01337

-0.00260

12

0.00000

0.01337

-0.00260

13

0.00000

-0.02324

-0.02053

14

0.00000

0.02324

-0.02053

15

0.00000

-0.01575

0.00450

16

0.00000

0.01575

0.00450

17

0.00000

0.00961

-0.00768

18

0.00000

-0.00961

-0.00768

19

0.00000

0.00099

-0.00892

20

0.00000

-0.00099

-0.00892

21

0.00000

-0.01815

0.16007

22

0.00000

0.01815

0.16007

23

0.00000

-0.03259

-0.01490

24

0.00000

0.03259

-0.01490

25

0.00000

-0.27643

0.11165

26

0.00000

0.27643

0.11165

27

0.00000

-0.12101

0.14568

28

0.00000

0.12101

0.14568

29

0.00000

0.01202

-0.07855

30

0.00000

-0.01202

-0.07855

31

0.00000

-0.08200

-0.05841

32

0.00000

0.08200

-0.05841

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Theoretical spectral database of polycyclic aromatic hydrocarbons