Vibrational Frequencies calculated at B3LYP/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 |
396 |
383 |
23.19 |
|
|
|
2 |
A1 |
185 |
179 |
2.95 |
|
|
|
3 |
E |
367 |
355 |
107.89 |
|
|
|
3 |
E |
367 |
355 |
107.89 |
|
|
|
4 |
E |
146 |
141 |
0.72 |
|
|
|
4 |
E |
146 |
141 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 804.0 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 777.3 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.540 |
|
|
|
2 |
Cl |
-0.180 |
|
|
|
3 |
Cl |
-0.180 |
|
|
|
4 |
Cl |
-0.180 |
|
|
|
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 |
2.042 |
2.042 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.676 |
0.000 |
0.000 |
y |
0.000 |
-58.676 |
0.000 |
z |
0.000 |
0.000 |
-54.939 |
|
Traceless |
| x | y | z |
x |
-1.869 |
0.000 |
0.000 |
y |
0.000 |
-1.869 |
0.000 |
z |
0.000 |
0.000 |
3.737 |
|
Polar |
3z2-r2 | 7.475 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.297 |
0.000 |
0.000 |
y |
0.000 |
10.296 |
0.001 |
z |
0.000 |
0.001 |
6.477 |
<r2> (average value of r
2) Å
2
<r2> |
251.947 |
(<r2>)1/2 |
15.873 |