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)

1219.31800

IR Intesity
(km/mol)

1.42700

Eigenvectors

Diff mu X
(Debye)

0.04100

Diff mu Y
(Debye)

0.17900

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00189

0.04139

0.00000

2

0.01260

0.03720

0.00000

3

-0.00346

-0.04989

0.00000

4

-0.02447

-0.06192

0.00000

5

-0.00871

-0.05153

0.00000

6

-0.02298

-0.05309

0.00000

7

-0.00165

0.03887

0.00000

8

0.02434

0.00964

0.00000

9

0.01172

0.02769

0.00000

10

0.01094

0.03577

0.00000

11

-0.03978

0.03741

0.00000

12

0.01905

-0.00058

0.00000

13

0.02162

-0.03049

0.00000

14

-0.03984

-0.01545

0.00000

15

0.01003

-0.03108

0.00000

16

0.00277

0.02287

0.00000

17

-0.01279

-0.00469

0.00000

18

0.00109

-0.02220

0.00000

19

0.04292

0.19859

0.00000

20

0.09244

0.33275

0.00000

21

0.08134

0.27015

0.00000

22

0.09696

0.35096

0.00000

23

0.04430

0.06047

0.00000

24

0.18117

-0.19084

0.00000

25

-0.30525

-0.08084

0.00000

26

0.03333

-0.01092

0.00000

27

0.09310

-0.12656

0.00000

28

0.05396

0.17992

0.00000

29

-0.06153

-0.01536

0.00000

30

0.09544

-0.13405

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons