Vibrational Frequencies calculated at TPSSh/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
404 |
389 |
23.24 |
|
|
|
| 2 |
A1 |
189 |
182 |
3.01 |
|
|
|
| 3 |
E |
376 |
362 |
109.30 |
|
|
|
| 3 |
E |
376 |
362 |
109.28 |
|
|
|
| 4 |
E |
149 |
143 |
0.76 |
|
|
|
| 4 |
E |
149 |
143 |
0.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 821.2 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 790.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
As |
0.506 |
|
|
|
| 2 |
Cl |
-0.169 |
|
|
|
| 3 |
Cl |
-0.169 |
|
|
|
| 4 |
Cl |
-0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.855 |
1.855 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
10.134 |
0.000 |
0.000 |
| y |
0.000 |
10.133 |
0.000 |
| z |
0.000 |
0.000 |
6.418 |
<r2> (average value of r
2) Å
2
| <r2> |
248.385 |
| (<r2>)1/2 |
15.760 |