Vibrational Frequencies calculated at PBE1PBE/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
426 |
408 |
12.23 |
19.86 |
0.15 |
0.25 |
2 |
A1 |
162 |
156 |
0.95 |
7.75 |
0.64 |
0.78 |
3 |
B2 |
405 |
388 |
63.17 |
10.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 496.5 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 475.9 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.207 |
|
|
|
2 |
Cl |
-0.103 |
|
|
|
3 |
Cl |
-0.103 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.310 |
1.310 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.475 |
0.000 |
0.000 |
y |
0.000 |
-43.641 |
0.000 |
z |
0.000 |
0.000 |
-41.377 |
|
Traceless |
| x | y | z |
x |
-2.966 |
0.000 |
0.000 |
y |
0.000 |
-0.215 |
0.000 |
z |
0.000 |
0.000 |
3.181 |
|
Polar |
3z2-r2 | 6.362 |
x2-y2 | -1.834 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.397 |
0.000 |
0.000 |
y |
0.000 |
9.434 |
0.000 |
z |
0.000 |
0.000 |
6.058 |
<r2> (average value of r
2) Å
2
<r2> |
155.136 |
(<r2>)1/2 |
12.455 |