Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: -1

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/q-1

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)

563.58900

IR Intesity
(km/mol)

4.58800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.33000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.01577

2

0.00000

0.00000

0.01981

3

0.00000

0.00000

-0.11950

4

0.00000

0.00000

-0.06947

5

0.00000

0.00000

0.06093

6

0.00000

0.00000

-0.00107

7

0.00000

0.00000

0.11999

8

0.00000

0.00000

0.07243

9

0.00000

0.00000

0.01704

10

0.00000

0.00000

-0.04393

11

0.00000

0.00000

0.06877

12

0.00000

0.00000

-0.07082

13

0.00000

0.00000

-0.03308

14

0.00000

0.00000

0.05093

15

0.00000

0.00000

0.00065

16

0.00000

0.00000

-0.00995

17

0.00000

0.00000

0.04176

18

0.00000

0.00000

-0.03743

19

0.00000

0.00000

0.11324

20

0.00000

0.00000

0.13842

21

0.00000

0.00000

-0.07274

22

0.00000

0.00000

-0.11702

23

0.00000

0.00000

0.17157

24

0.00000

0.00000

-0.14781

25

0.00000

0.00000

0.07853

26

0.00000

0.00000

-0.15733

27

0.00000

0.00000

-0.21668

28

0.00000

0.00000

-0.16224

29

0.00000

0.00000

-0.02174

30

0.00000

0.00000

-0.21692

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons