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)

3168.27000

IR Intesity
(km/mol)

114.96200

Eigenvectors

Diff mu X
(Debye)

-0.50500

Diff mu Y
(Debye)

1.57000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.01866

0.00471

0.00000

2

-0.01763

0.00450

0.00000

3

0.00007

0.00007

0.00000

4

0.00023

0.00058

0.00000

5

-0.00039

-0.00048

0.00000

6

-0.00033

-0.00054

0.00000

7

-0.00073

0.00083

0.00000

8

-0.03129

0.01106

0.00000

9

-0.00440

0.00100

0.00000

10

-0.02829

0.00694

0.00000

11

0.00086

-0.00144

0.00000

12

-0.01876

-0.01841

0.00000

13

0.01080

0.00962

0.00000

14

-0.00684

0.02875

0.00000

15

0.02348

0.01949

0.00000

16

-0.02167

0.00574

0.00000

17

-0.00656

0.02997

0.00000

18

0.00343

0.00216

0.00000

19

0.22397

-0.05757

0.00000

20

0.20972

-0.05770

0.00000

21

0.06332

-0.01666

0.00000

22

0.31833

-0.09186

0.00000

23

0.36465

-0.11605

0.00000

24

-0.11317

-0.10582

0.00000

25

0.07957

-0.32191

0.00000

26

0.22123

0.20460

0.00000

27

-0.27143

-0.23608

0.00000

28

0.25428

-0.07925

0.00000

29

0.06631

-0.34459

0.00000

30

-0.02755

-0.02192

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons