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)

3148.48800

IR Intesity
(km/mol)

60.04400

Eigenvectors

Diff mu X
(Debye)

-0.46700

Diff mu Y
(Debye)

-1.09700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.01215

0.00264

0.00000

2

0.00583

-0.00132

0.00000

3

0.00060

0.00096

0.00000

4

-0.00001

-0.00061

0.00000

5

-0.00013

-0.00023

0.00000

6

0.00006

-0.00008

0.00000

7

0.00014

0.00038

0.00000

8

0.02184

-0.00776

0.00000

9

-0.00525

0.00175

0.00000

10

0.00034

0.00005

0.00000

11

-0.00214

0.00187

0.00000

12

0.00904

0.00854

0.00000

13

-0.00221

-0.00261

0.00000

14

-0.00026

0.00070

0.00000

15

0.01562

0.01242

0.00000

16

-0.04700

0.01664

0.00000

17

0.00816

-0.02553

0.00000

18

-0.03639

-0.02964

0.00000

19

0.13535

-0.03543

0.00000

20

-0.06764

0.01886

0.00000

21

0.05882

-0.01669

0.00000

22

-0.00118

0.00046

0.00000

23

-0.25296

0.08021

0.00000

24

0.02544

0.02478

0.00000

25

0.00279

-0.01240

0.00000

26

-0.09600

-0.09183

0.00000

27

-0.18753

-0.16256

0.00000

28

0.56977

-0.18723

0.00000

29

-0.06528

0.29184

0.00000

30

0.40118

0.35013

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons