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)

1464.71300

IR Intesity
(km/mol)

46.40600

Eigenvectors

Diff mu X
(Debye)

0.31400

Diff mu Y
(Debye)

-1.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.01204

-0.01482

0.00000

2

-0.00841

-0.02130

0.00000

3

-0.04452

-0.00434

0.00000

4

0.00720

-0.01388

0.00000

5

0.01441

0.03074

0.00000

6

0.00188

-0.00997

0.00000

7

0.02892

-0.01704

0.00000

8

0.05311

0.02681

0.00000

9

-0.01553

-0.02041

0.00000

10

-0.00501

0.02710

0.00000

11

0.01311

0.03680

0.00000

12

-0.07944

0.04687

0.00000

13

-0.00055

-0.01065

0.00000

14

0.03384

0.00365

0.00000

15

-0.03463

0.01426

0.00000

16

-0.01081

0.01079

0.00000

17

0.08447

0.03500

0.00000

18

0.00192

-0.07891

0.00000

19

0.06033

0.15343

0.00000

20

0.02088

0.08668

0.00000

21

0.00751

0.06590

0.00000

22

-0.04625

-0.10961

0.00000

23

-0.05398

-0.31482

0.00000

24

-0.06964

0.05832

0.00000

25

-0.14929

-0.04203

0.00000

26

0.19141

-0.24441

0.00000

27

0.06785

-0.10570

0.00000

28

-0.07422

-0.16166

0.00000

29

-0.34371

-0.05447

0.00000

30

-0.23019

0.18388

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons