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)

-692.28642

Description
D0

Multiplicity
2

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)

0.00844
c
(cm-1)

0.00694

Dipole Moments

mu_x
(Debye)

-0.13629
mu_y
(Debye)

0.70909
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1256.74600

IR Intesity
(km/mol)

5.12300

Eigenvectors

Diff mu X
(Debye)

0.34700

Diff mu Y
(Debye)

0.03100

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.04122

0.00326

0.00000

2

0.00882

-0.02050

0.00000

3

-0.05060

0.05262

0.00000

4

0.00563

0.04042

0.00000

5

0.04052

0.09380

0.00000

6

-0.00950

0.02199

0.00000

7

0.01207

-0.09588

0.00000

8

-0.02278

0.01605

0.00000

9

-0.02688

-0.01572

0.00000

10

0.01834

-0.02037

0.00000

11

0.05703

-0.08180

0.00000

12

-0.01905

-0.01687

0.00000

13

-0.02353

-0.01147

0.00000

14

0.00332

0.00528

0.00000

15

0.00516

-0.01180

0.00000

16

-0.01503

0.02457

0.00000

17

0.00485

0.01451

0.00000

18

0.00051

0.04070

0.00000

19

-0.04137

-0.32317

0.00000

20

-0.05383

-0.24977

0.00000

21

-0.10747

-0.27952

0.00000

22

0.01858

-0.02134

0.00000

23

0.00415

0.11376

0.00000

24

-0.00566

-0.03077

0.00000

25

-0.02329

-0.00109

0.00000

26

-0.03547

-0.00867

0.00000

27

0.08803

-0.11739

0.00000

28

0.04421

0.20984

0.00000

29

-0.07155

0.00027

0.00000

30

-0.17462

0.24623

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons