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)

1342.71800

IR Intesity
(km/mol)

41.45600

Eigenvectors

Diff mu X
(Debye)

-0.78000

Diff mu Y
(Debye)

-0.61100

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.04925

0.02917

0.00000

2

-0.06426

0.02168

0.00000

3

0.06399

-0.05145

0.00000

4

0.09463

-0.02997

0.00000

5

0.04786

-0.00161

0.00000

6

0.04450

-0.02463

0.00000

7

-0.08694

0.07680

0.00000

8

-0.05472

-0.00315

0.00000

9

-0.02327

0.01016

0.00000

10

-0.01828

0.01258

0.00000

11

0.01548

-0.06343

0.00000

12

0.01726

0.01136

0.00000

13

-0.00166

0.00411

0.00000

14

-0.01254

-0.00804

0.00000

15

-0.00071

0.01597

0.00000

16

0.03206

0.00573

0.00000

17

0.00077

0.01763

0.00000

18

0.01935

-0.00943

0.00000

19

-0.09525

-0.15097

0.00000

20

-0.00922

0.21455

0.00000

21

-0.07981

-0.18702

0.00000

22

0.02696

0.17044

0.00000

23

-0.07052

-0.06010

0.00000

24

0.02939

-0.02834

0.00000

25

0.04354

0.00700

0.00000

26

-0.04322

0.06770

0.00000

27

0.19459

-0.20180

0.00000

28

-0.02599

-0.17809

0.00000

29

-0.10678

-0.00384

0.00000

30

-0.15266

0.19013

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons