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)

1325.60600

IR Intesity
(km/mol)

1.83900

Eigenvectors

Diff mu X
(Debye)

-0.19500

Diff mu Y
(Debye)

-0.07400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.06470

0.02828

0.00000

2

0.03418

-0.00871

0.00000

3

0.04629

0.06853

0.00000

4

0.05605

0.10145

0.00000

5

0.01822

-0.05538

0.00000

6

-0.01676

-0.11946

0.00000

7

0.03358

-0.05976

0.00000

8

-0.02991

0.01060

0.00000

9

0.00544

-0.01131

0.00000

10

-0.04421

0.00538

0.00000

11

-0.04379

-0.01205

0.00000

12

-0.00524

-0.01145

0.00000

13

-0.00448

0.02557

0.00000

14

0.01328

0.02451

0.00000

15

0.00295

0.00458

0.00000

16

-0.01682

-0.00139

0.00000

17

0.01547

-0.01011

0.00000

18

-0.01173

0.02452

0.00000

19

-0.10391

-0.10188

0.00000

20

0.05123

0.01103

0.00000

21

0.01797

0.01504

0.00000

22

0.02572

0.27371

0.00000

23

-0.13871

-0.32200

0.00000

24

-0.01935

0.04148

0.00000

25

0.13841

0.05629

0.00000

26

0.13678

-0.16440

0.00000

27

-0.01823

0.02975

0.00000

28

0.02134

0.11498

0.00000

29

0.03162

-0.00740

0.00000

30

0.00240

0.00821

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons