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)

1575.26500

IR Intesity
(km/mol)

223.45900

Eigenvectors

Diff mu X
(Debye)

-0.03500

Diff mu Y
(Debye)

-2.29900

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00653

0.06085

0.00000

2

0.02345

0.03122

0.00000

3

0.05796

-0.04206

0.00000

4

-0.06382

-0.00083

0.00000

5

-0.03321

-0.04276

0.00000

6

0.00276

-0.03985

0.00000

7

-0.08258

0.00462

0.00000

8

0.02429

-0.00759

0.00000

9

0.03291

0.02303

0.00000

10

-0.00264

0.04387

0.00000

11

0.05523

0.02121

0.00000

12

-0.03013

0.01983

0.00000

13

-0.05123

0.02507

0.00000

14

0.03888

-0.02170

0.00000

15

0.04571

0.03841

0.00000

16

-0.05145

-0.11475

0.00000

17

0.06492

0.04808

0.00000

18

-0.02771

-0.01890

0.00000

19

-0.07004

-0.21602

0.00000

20

-0.02005

-0.12522

0.00000

21

0.00118

-0.09545

0.00000

22

-0.04358

-0.09451

0.00000

23

0.03182

0.01623

0.00000

24

0.07749

-0.11210

0.00000

25

-0.06132

-0.04989

0.00000

26

0.02255

-0.03567

0.00000

27

-0.02337

0.12457

0.00000

28

0.06341

0.22882

0.00000

29

-0.05019

0.02786

0.00000

30

-0.04563

0.00092

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons