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)

-692.03603

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)

0.03932
b
(cm-1)

0.00852
c
(cm-1)

0.00700

Dipole Moments

mu_x
(Debye)

0.12919
mu_y
(Debye)

-0.56125
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

684.96600

IR Intesity
(km/mol)

1.37800

Eigenvectors

Diff mu X
(Debye)

-0.11400

Diff mu Y
(Debye)

0.14000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.06761

-0.01307

0.00000

2

0.02434

0.01155

0.00000

3

0.02425

0.04159

0.00000

4

0.00339

-0.01054

0.00000

5

0.01330

-0.03318

0.00000

6

0.02015

0.02297

0.00000

7

-0.04283

0.05437

0.00000

8

-0.00556

-0.05740

0.00000

9

-0.02269

-0.04338

0.00000

10

-0.00594

0.04961

0.00000

11

0.00214

0.06901

0.00000

12

-0.03224

-0.06815

0.00000

13

-0.04417

-0.05083

0.00000

14

-0.01261

0.05323

0.00000

15

-0.10151

-0.04973

0.00000

16

-0.00205

-0.04129

0.00000

17

0.02897

-0.03574

0.00000

18

0.08323

0.10723

0.00000

19

0.06764

-0.01590

0.00000

20

0.02766

0.02252

0.00000

21

-0.01382

-0.00933

0.00000

22

-0.01527

0.01816

0.00000

23

-0.00239

-0.04452

0.00000

24

-0.00777

-0.08874

0.00000

25

0.05317

0.06884

0.00000

26

0.00765

-0.11144

0.00000

27

-0.09629

-0.05629

0.00000

28

0.02932

0.05402

0.00000

29

-0.07669

-0.05580

0.00000

30

0.05300

0.14406

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons