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)

1309.14700

IR Intesity
(km/mol)

3.17400

Eigenvectors

Diff mu X
(Debye)

-0.17100

Diff mu Y
(Debye)

0.21400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.05762

0.02010

0.00000

2

0.04683

-0.00223

0.00000

3

0.04567

0.07472

0.00000

4

0.05425

0.10464

0.00000

5

0.00109

-0.06440

0.00000

6

-0.04092

-0.11539

0.00000

7

0.03789

-0.05189

0.00000

8

-0.03236

0.01173

0.00000

9

0.01659

-0.01532

0.00000

10

-0.03109

-0.00321

0.00000

11

-0.04430

-0.02698

0.00000

12

-0.00298

-0.01634

0.00000

13

-0.00389

0.02502

0.00000

14

0.00985

0.03210

0.00000

15

-0.00043

0.00953

0.00000

16

-0.01750

-0.00763

0.00000

17

0.01556

-0.00984

0.00000

18

-0.00665

0.02787

0.00000

19

-0.08713

-0.07562

0.00000

20

0.05989

0.00356

0.00000

21

0.05763

0.11295

0.00000

22

0.03470

0.24767

0.00000

23

-0.14465

-0.32642

0.00000

24

-0.00729

0.02793

0.00000

25

0.09989

0.05592

0.00000

26

0.10381

-0.13185

0.00000

27

-0.02283

0.03702

0.00000

28

0.01059

0.08483

0.00000

29

0.04555

-0.00290

0.00000

30

-0.03117

0.05642

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons