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)

804.68400

IR Intesity
(km/mol)

16.74800

Eigenvectors

Diff mu X
(Debye)

0.32200

Diff mu Y
(Debye)

0.54100

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.06510

-0.03270

0.00000

2

-0.04956

0.04852

0.00000

3

-0.03537

-0.03670

0.00000

4

0.01963

0.03949

0.00000

5

0.00788

0.00144

0.00000

6

-0.00877

0.00493

0.00000

7

-0.04101

-0.05601

0.00000

8

0.13524

-0.03639

0.00000

9

0.03497

0.02347

0.00000

10

-0.00634

-0.01716

0.00000

11

-0.01751

-0.00071

0.00000

12

0.03407

-0.04122

0.00000

13

0.01986

0.03193

0.00000

14

-0.00358

-0.03284

0.00000

15

-0.03720

-0.05831

0.00000

16

0.06376

-0.03193

0.00000

17

-0.02445

0.10295

0.00000

18

-0.00998

0.08646

0.00000

19

-0.07698

-0.06637

0.00000

20

-0.05103

0.04411

0.00000

21

0.03575

0.02932

0.00000

22

-0.00158

-0.00493

0.00000

23

0.12680

-0.06760

0.00000

24

-0.02006

0.07289

0.00000

25

-0.04573

-0.04342

0.00000

26

-0.00322

-0.00200

0.00000

27

-0.09713

0.01157

0.00000

28

0.05119

-0.06229

0.00000

29

-0.12863

0.08538

0.00000

30

0.01364

0.06047

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons