Vibrational Frequencies calculated at B3PW91/6-31G*
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' |
1025 |
981 |
79.56 |
|
|
|
2 |
A' |
398 |
380 |
50.11 |
|
|
|
3 |
A' |
262 |
251 |
7.87 |
|
|
|
4 |
A' |
152 |
146 |
0.69 |
|
|
|
5 |
A" |
370 |
354 |
119.88 |
|
|
|
6 |
A" |
242 |
232 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1224.5 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1171.5 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.709 |
|
|
|
2 |
O |
-0.454 |
|
|
|
3 |
Cl |
-0.127 |
|
|
|
4 |
Cl |
-0.127 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.058 |
0.973 |
0.000 |
2.276 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.853 |
2.899 |
0.000 |
y |
2.899 |
-48.221 |
0.000 |
z |
0.000 |
0.000 |
-49.380 |
|
Traceless |
| x | y | z |
x |
-1.052 |
2.899 |
0.000 |
y |
2.899 |
1.395 |
0.000 |
z |
0.000 |
0.000 |
-0.343 |
|
Polar |
3z2-r2 | -0.686 |
x2-y2 | -1.632 |
xy | 2.899 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.795 |
-1.123 |
0.000 |
y |
-1.123 |
7.363 |
0.000 |
z |
0.000 |
0.000 |
9.678 |
<r2> (average value of r
2) Å
2
<r2> |
192.365 |
(<r2>)1/2 |
13.870 |