Vibrational Frequencies calculated at HF/CEP-31G
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' |
693 |
625 |
48.13 |
|
|
|
2 |
A' |
375 |
338 |
43.21 |
|
|
|
3 |
A' |
239 |
216 |
21.87 |
|
|
|
4 |
A' |
149 |
134 |
1.92 |
|
|
|
5 |
A" |
375 |
338 |
72.26 |
|
|
|
6 |
A" |
210 |
189 |
3.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1020.5 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 919.9 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 HF/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.994 |
|
|
|
2 |
O |
-0.599 |
|
|
|
3 |
Cl |
-0.197 |
|
|
|
4 |
Cl |
-0.197 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.545 |
0.947 |
0.000 |
3.670 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.308 |
4.945 |
0.000 |
y |
4.945 |
-46.722 |
0.000 |
z |
0.000 |
0.000 |
-47.854 |
|
Traceless |
| x | y | z |
x |
-2.020 |
4.945 |
0.000 |
y |
4.945 |
1.858 |
0.000 |
z |
0.000 |
0.000 |
0.161 |
|
Polar |
3z2-r2 | 0.322 |
x2-y2 | -2.585 |
xy | 4.945 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.802 |
-1.908 |
0.000 |
y |
-1.908 |
7.715 |
0.000 |
z |
0.000 |
0.000 |
11.456 |
<r2> (average value of r
2) Å
2
<r2> |
107.187 |
(<r2>)1/2 |
10.353 |