Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1066 |
1025 |
77.32 |
|
|
|
2 |
A' |
403 |
388 |
48.81 |
|
|
|
3 |
A' |
276 |
266 |
5.94 |
|
|
|
4 |
A' |
152 |
147 |
0.32 |
|
|
|
5 |
A" |
375 |
360 |
113.43 |
|
|
|
6 |
A" |
241 |
232 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1256.8 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 1208.3 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.776 |
|
|
|
2 |
O |
-0.409 |
|
|
|
3 |
Cl |
-0.183 |
|
|
|
4 |
Cl |
-0.183 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.897 |
0.476 |
0.000 |
1.956 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.728 |
2.864 |
0.000 |
y |
2.864 |
-47.659 |
0.000 |
z |
0.000 |
0.000 |
-47.821 |
|
Traceless |
| x | y | z |
x |
-1.988 |
2.864 |
0.000 |
y |
2.864 |
1.115 |
0.000 |
z |
0.000 |
0.000 |
0.872 |
|
Polar |
3z2-r2 | 1.744 |
x2-y2 | -2.069 |
xy | 2.864 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.760 |
-0.902 |
0.000 |
y |
-0.902 |
8.066 |
0.000 |
z |
0.000 |
0.000 |
10.175 |
<r2> (average value of r
2) Å
2
<r2> |
186.875 |
(<r2>)1/2 |
13.670 |