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)

-691.62999

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)

0.03982
b
(cm-1)

0.00842
c
(cm-1)

0.00695

Dipole Moments

mu_x
(Debye)

-0.27351
mu_y
(Debye)

0.67795
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

362.48100

IR Intesity
(km/mol)

0.03100

Eigenvectors

Diff mu X
(Debye)

-0.02600

Diff mu Y
(Debye)

-0.00900

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00158

0.00108

0.00000

2

-0.03558

-0.01594

0.00000

3

0.02691

0.00756

0.00000

4

0.02143

0.00973

0.00000

5

-0.05838

-0.03529

0.00000

6

-0.05301

-0.01981

0.00000

7

0.07260

0.03542

0.00000

8

0.01560

0.04003

0.00000

9

-0.03260

-0.08740

0.00000

10

-0.03149

-0.02155

0.00000

11

0.04810

0.08619

0.00000

12

0.04648

0.06438

0.00000

13

-0.00258

-0.09231

0.00000

14

0.00550

-0.06319

0.00000

15

0.06595

-0.00035

0.00000

16

-0.00527

-0.01747

0.00000

17

-0.05163

0.03346

0.00000

18

-0.02552

0.08996

0.00000

19

0.00574

0.03479

0.00000

20

-0.04443

-0.05354

0.00000

21

-0.04385

-0.12901

0.00000

22

-0.02306

0.00837

0.00000

23

0.01703

0.04117

0.00000

24

0.00932

-0.10546

0.00000

25

0.04333

-0.05405

0.00000

26

0.07167

0.03795

0.00000

27

0.09406

-0.03502

0.00000

28

-0.02483

-0.07411

0.00000

29

-0.10286

0.02308

0.00000

30

-0.06094

0.13321

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons