Benzo[e]pyrene (C20H12)

General Molecule Info

Charge: 0

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

Electronic States

Energy
(eV)

-767.76437

Description
S0

Multiplicity
1

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)

0.01298
c
(cm-1)

0.00734

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.73345

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

578.12400

IR Intesity
(km/mol)

3.39100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.28300

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.01925

0.03876

2

0.00000

-0.01925

-0.03876

3

0.00000

-0.04369

0.03091

4

0.00000

-0.04368

-0.03091

5

0.00000

0.02598

0.05622

6

0.00000

0.02597

-0.05622

7

0.00000

0.05432

-0.02334

8

0.00000

0.05432

0.02334

9

0.00000

0.01997

0.05034

10

0.00000

0.01996

-0.05035

11

0.00000

-0.09093

0.01702

12

0.00000

-0.09092

-0.01701

13

0.00000

0.04624

0.01844

14

0.00000

0.04623

-0.01844

15

0.00000

-0.03345

-0.01876

16

0.00000

-0.03345

0.01876

17

0.00000

0.05210

-0.06265

18

0.00000

0.05210

0.06265

19

0.00000

-0.00225

-0.04372

20

0.00000

-0.00225

0.04372

21

0.00000

-0.03386

-0.10003

22

0.00000

-0.03386

0.10003

23

0.00000

-0.12607

-0.00305

24

0.00000

-0.12606

0.00306

25

0.00000

0.09413

-0.00749

26

0.00000

0.09413

0.00750

27

0.00000

-0.03269

0.08081

28

0.00000

-0.03268

-0.08082

29

0.00000

0.05271

-0.10230

30

0.00000

0.05271

0.10230

31

0.00000

-0.06170

-0.07819

32

0.00000

-0.06170

0.07819

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Theoretical spectral database of polycyclic aromatic hydrocarbons