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)

1298.55000

IR Intesity
(km/mol)

158.30400

Eigenvectors

Diff mu X
(Debye)

0.61700

Diff mu Y
(Debye)

1.83500

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.01219

0.01545

0.00000

2

0.04768

-0.00504

0.00000

3

-0.04520

-0.00749

0.00000

4

-0.00721

0.04203

0.00000

5

-0.06299

-0.08995

0.00000

6

-0.03456

-0.03376

0.00000

7

-0.00810

0.02504

0.00000

8

-0.01883

0.01621

0.00000

9

0.04572

0.00081

0.00000

10

-0.00850

-0.00472

0.00000

11

0.07787

-0.08380

0.00000

12

-0.02027

-0.02950

0.00000

13

0.01104

0.00878

0.00000

14

0.00907

0.01642

0.00000

15

-0.00545

-0.02548

0.00000

16

0.00388

0.00540

0.00000

17

-0.00277

0.03137

0.00000

18

0.00704

0.01131

0.00000

19

0.11047

0.39987

0.00000

20

0.05340

0.00280

0.00000

21

0.14081

0.31919

0.00000

22

-0.01511

-0.01401

0.00000

23

-0.00009

0.09611

0.00000

24

-0.04477

0.06777

0.00000

25

0.05614

0.02943

0.00000

26

-0.18582

0.13785

0.00000

27

0.07922

-0.12856

0.00000

28

0.03174

0.09055

0.00000

29

-0.04830

0.02556

0.00000

30

-0.18502

0.24650

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons