Vibrational Frequencies calculated at B3LYP/SDD
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' |
841 |
808 |
54.00 |
|
|
|
2 |
A' |
324 |
311 |
22.50 |
|
|
|
3 |
A' |
207 |
199 |
12.71 |
|
|
|
4 |
A' |
104 |
100 |
1.34 |
|
|
|
5 |
A" |
316 |
304 |
60.66 |
|
|
|
6 |
A" |
188 |
181 |
1.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 989.4 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 951.1 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.893 |
|
|
|
2 |
O |
-0.480 |
|
|
|
3 |
Cl |
-0.206 |
|
|
|
4 |
Cl |
-0.206 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.557 |
1.531 |
0.000 |
2.980 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.850 |
4.030 |
0.000 |
y |
4.030 |
-46.896 |
0.000 |
z |
0.000 |
0.000 |
-49.171 |
|
Traceless |
| x | y | z |
x |
0.184 |
4.030 |
0.000 |
y |
4.030 |
1.614 |
0.000 |
z |
0.000 |
0.000 |
-1.798 |
|
Polar |
3z2-r2 | -3.596 |
x2-y2 | -0.954 |
xy | 4.030 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.180 |
-2.029 |
0.000 |
y |
-2.029 |
7.838 |
0.000 |
z |
0.000 |
0.000 |
11.117 |
<r2> (average value of r
2) Å
2
<r2> |
206.442 |
(<r2>)1/2 |
14.368 |