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)

-692.28642

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)

0.03906
b
(cm-1)

0.00844
c
(cm-1)

0.00694

Dipole Moments

mu_x
(Debye)

-0.13629
mu_y
(Debye)

0.70909
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1078.10700

IR Intesity
(km/mol)

4.64300

Eigenvectors

Diff mu X
(Debye)

0.08800

Diff mu Y
(Debye)

-0.32000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00432

0.00572

0.00000

2

0.00360

-0.00705

0.00000

3

-0.00408

0.01198

0.00000

4

-0.01346

-0.00807

0.00000

5

0.01622

0.01248

0.00000

6

-0.00815

0.00389

0.00000

7

0.03064

0.00102

0.00000

8

-0.00801

0.00949

0.00000

9

-0.02891

0.03169

0.00000

10

0.03147

0.01584

0.00000

11

-0.00776

-0.03813

0.00000

12

0.00130

0.00955

0.00000

13

-0.05515

-0.03142

0.00000

14

0.03551

-0.04832

0.00000

15

-0.00582

-0.04969

0.00000

16

-0.12302

-0.01571

0.00000

17

0.02376

0.11197

0.00000

18

0.07753

0.00276

0.00000

19

-0.01210

-0.05870

0.00000

20

0.00537

-0.00670

0.00000

21

0.01014

0.17550

0.00000

22

0.07547

0.16006

0.00000

23

-0.01192

-0.01113

0.00000

24

-0.09214

0.00257

0.00000

25

0.11761

-0.03073

0.00000

26

-0.03777

0.05324

0.00000

27

0.15289

-0.23974

0.00000

28

-0.17306

-0.15254

0.00000

29

0.03313

0.12190

0.00000

30

0.28985

-0.22833

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons