Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: 0

Inchi:1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H

Electronic States

Energy
(eV)

-691.62999

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants

a
(cm-1)

0.03982
b
(cm-1)

0.00842
c
(cm-1)

0.00695

Dipole Moments

mu_x
(Debye)

-0.27351
mu_y
(Debye)

0.67795
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3226.92300

IR Intesity
(km/mol)

7.32800

Eigenvectors

Diff mu X
(Debye)

0.37200

Diff mu Y
(Debye)

0.18600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.02094

0.00443

0.00000

2

-0.00230

0.00070

0.00000

3

0.00126

0.00093

0.00000

4

0.00165

0.00191

0.00000

5

0.00015

-0.00041

0.00000

6

0.00017

-0.00031

0.00000

7

0.00023

0.00025

0.00000

8

-0.04990

0.01629

0.00000

9

-0.00182

0.00036

0.00000

10

-0.00044

0.00031

0.00000

11

0.00224

-0.00077

0.00000

12

-0.04130

-0.03892

0.00000

13

0.00177

0.00158

0.00000

14

0.00005

-0.00100

0.00000

15

0.00172

0.00230

0.00000

16

0.01776

-0.00669

0.00000

17

-0.00224

0.01079

0.00000

18

-0.01302

-0.01108

0.00000

19

0.23661

-0.05748

0.00000

20

0.02700

-0.00838

0.00000

21

0.02084

-0.00451

0.00000

22

0.00530

-0.00153

0.00000

23

0.56070

-0.16685

0.00000

24

-0.01920

-0.01860

0.00000

25

-0.00272

0.01082

0.00000

26

0.47019

0.42391

0.00000

27

-0.02175

-0.01728

0.00000

28

-0.20225

0.07047

0.00000

29

0.02701

-0.12709

0.00000

30

0.14823

0.12666

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons