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)

-692.03603

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)

0.03932
b
(cm-1)

0.00852
c
(cm-1)

0.00700

Dipole Moments

mu_x
(Debye)

0.12919
mu_y
(Debye)

-0.56125
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1627.30000

IR Intesity
(km/mol)

104.26000

Eigenvectors

Diff mu X
(Debye)

1.34900

Diff mu Y
(Debye)

0.80600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.02564

-0.02710

0.00000

2

0.02718

0.01828

0.00000

3

0.04002

-0.01759

0.00000

4

-0.02221

0.04289

0.00000

5

0.06690

0.05833

0.00000

6

-0.05873

-0.05957

0.00000

7

-0.00518

0.03733

0.00000

8

0.00442

-0.10329

0.00000

9

-0.03720

-0.06714

0.00000

10

0.04951

0.07476

0.00000

11

0.01011

-0.04775

0.00000

12

-0.04394

0.09733

0.00000

13

0.03614

0.02414

0.00000

14

-0.07927

-0.04088

0.00000

15

0.00201

-0.00783

0.00000

16

0.00998

0.00210

0.00000

17

-0.04021

-0.00014

0.00000

18

0.02829

0.00038

0.00000

19

-0.00164

0.06814

0.00000

20

0.01226

-0.05173

0.00000

21

0.01424

0.13400

0.00000

22

-0.00744

-0.13556

0.00000

23

0.07996

0.12132

0.00000

24

0.03019

0.03871

0.00000

25

0.12622

0.00299

0.00000

26

0.12869

-0.07959

0.00000

27

-0.01463

0.01301

0.00000

28

0.01621

0.01738

0.00000

29

0.06192

0.02445

0.00000

30

0.00415

0.03457

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons