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)

-692.28444

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)

0.03906
b
(cm-1)

0.00854
c
(cm-1)

0.00701

Dipole Moments

mu_x
(Debye)

0.02298
mu_y
(Debye)

-0.00245
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

790.91200

IR Intesity
(km/mol)

0.12000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.05300

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.01692

2

0.00000

0.00000

-0.01889

3

0.00000

0.00000

-0.01982

4

0.00000

0.00000

0.01507

5

0.00000

0.00000

-0.14097

6

0.00000

0.00000

0.15148

7

0.00000

0.00000

-0.03474

8

0.00000

0.00000

0.01992

9

0.00000

0.00000

0.03221

10

0.00000

0.00000

-0.04316

11

0.00000

0.00000

0.03019

12

0.00000

0.00000

0.00430

13

0.00000

0.00000

-0.07478

14

0.00000

0.00000

0.06666

15

0.00000

0.00000

0.01392

16

0.00000

0.00000

-0.01946

17

0.00000

0.00000

0.01080

18

0.00000

0.00000

-0.01632

19

0.00000

0.00000

0.21053

20

0.00000

0.00000

-0.22677

21

0.00000

0.00000

0.29961

22

0.00000

0.00000

-0.24370

23

0.00000

0.00000

-0.05961

24

0.00000

0.00000

0.01822

25

0.00000

0.00000

0.06633

26

0.00000

0.00000

-0.10596

27

0.00000

0.00000

0.06316

28

0.00000

0.00000

0.01475

29

0.00000

0.00000

0.05472

30

0.00000

0.00000

-0.01175

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Theoretical spectral database of polycyclic aromatic hydrocarbons