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)

-691.62999

Description
S0

Multiplicity
1

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)

0.03982
b
(cm-1)

0.00842
c
(cm-1)

0.00695

Dipole Moments

mu_x
(Debye)

-0.27351
mu_y
(Debye)

0.67795
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

813.26300

IR Intesity
(km/mol)

1.26700

Eigenvectors

Diff mu X
(Debye)

0.04400

Diff mu Y
(Debye)

-0.16700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.08440

0.06670

0.00000

2

0.04860

0.07001

0.00000

3

-0.02563

0.03217

0.00000

4

0.01309

0.05091

0.00000

5

-0.04488

0.01627

0.00000

6

0.07037

0.00744

0.00000

7

-0.00977

-0.00076

0.00000

8

0.09440

-0.04420

0.00000

9

-0.07071

-0.01438

0.00000

10

0.07347

-0.06349

0.00000

11

-0.02964

-0.02023

0.00000

12

-0.02649

-0.06760

0.00000

13

-0.02401

-0.02253

0.00000

14

-0.00458

-0.01938

0.00000

15

0.01273

-0.02834

0.00000

16

0.05481

-0.03145

0.00000

17

-0.01934

0.04949

0.00000

18

-0.01894

0.03029

0.00000

19

-0.07972

0.09962

0.00000

20

0.07293

0.15852

0.00000

21

-0.08320

-0.04880

0.00000

22

0.05768

-0.13909

0.00000

23

0.09535

-0.04795

0.00000

24

0.00529

-0.05640

0.00000

25

-0.05967

-0.03606

0.00000

26

-0.06616

-0.02499

0.00000

27

-0.00879

0.00247

0.00000

28

0.04054

-0.07709

0.00000

29

-0.08738

0.03620

0.00000

30

0.00476

0.00358

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons