Vibrational Frequencies calculated at PBEPBE/3-21G
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' |
942 |
933 |
27.52 |
|
|
|
2 |
A' |
307 |
304 |
19.90 |
|
|
|
3 |
A' |
203 |
201 |
8.63 |
|
|
|
4 |
A' |
87 |
86 |
1.82 |
|
|
|
5 |
A" |
299 |
296 |
62.43 |
|
|
|
6 |
A" |
190 |
188 |
0.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1013.7 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 1004.5 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 PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.930 |
|
|
|
2 |
O |
-0.412 |
|
|
|
3 |
Cl |
-0.259 |
|
|
|
4 |
Cl |
-0.259 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.519 |
2.731 |
0.000 |
3.125 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.066 |
2.673 |
0.000 |
y |
2.673 |
-50.067 |
0.000 |
z |
0.000 |
0.000 |
-54.866 |
|
Traceless |
| x | y | z |
x |
2.401 |
2.673 |
0.000 |
y |
2.673 |
2.399 |
0.000 |
z |
0.000 |
0.000 |
-4.800 |
|
Polar |
3z2-r2 | -9.600 |
x2-y2 | 0.002 |
xy | 2.673 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.624 |
-1.609 |
0.000 |
y |
-1.609 |
7.516 |
0.000 |
z |
0.000 |
0.000 |
11.568 |
<r2> (average value of r
2) Å
2
<r2> |
226.645 |
(<r2>)1/2 |
15.055 |