Vibrational Frequencies calculated at HSEh1PBE/TZVP
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 |
421 |
404 |
11.66 |
20.40 |
0.14 |
0.25 |
2 |
A1 |
159 |
153 |
0.93 |
7.42 |
0.63 |
0.78 |
3 |
B2 |
398 |
382 |
60.19 |
9.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 488.9 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 469.4 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 HSEh1PBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.222 |
|
|
|
2 |
Cl |
-0.111 |
|
|
|
3 |
Cl |
-0.111 |
|
|
|
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 |
1.267 |
1.267 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.988 |
0.000 |
0.000 |
y |
0.000 |
-42.929 |
0.000 |
z |
0.000 |
0.000 |
-40.802 |
|
Traceless |
| x | y | z |
x |
-3.122 |
0.000 |
0.000 |
y |
0.000 |
-0.034 |
0.000 |
z |
0.000 |
0.000 |
3.157 |
|
Polar |
3z2-r2 | 6.314 |
x2-y2 | -2.059 |
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 |
3.223 |
0.000 |
0.000 |
y |
0.000 |
9.257 |
0.000 |
z |
0.000 |
0.000 |
6.001 |
<r2> (average value of r
2) Å
2
<r2> |
155.513 |
(<r2>)1/2 |
12.470 |