Vibrational Frequencies calculated at HSEh1PBE/6-31G(2df,p)
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' |
2024 |
1938 |
268.68 |
163.62 |
0.45 |
0.62 |
2 |
A' |
811 |
776 |
46.98 |
10.57 |
0.73 |
0.85 |
3 |
A' |
525 |
503 |
101.24 |
17.14 |
0.35 |
0.52 |
Unscaled Zero Point Vibrational Energy (zpe) 1679.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 1608.5 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 HSEh1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.160 |
|
|
|
2 |
Cl |
-0.166 |
|
|
|
3 |
H |
0.006 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.379 |
0.967 |
0.000 |
1.038 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.090 |
-1.097 |
0.000 |
y |
-1.097 |
-26.425 |
0.000 |
z |
0.000 |
0.000 |
-24.074 |
|
Traceless |
| x | y | z |
x |
-2.840 |
-1.097 |
0.000 |
y |
-1.097 |
-0.343 |
0.000 |
z |
0.000 |
0.000 |
3.183 |
|
Polar |
3z2-r2 | 6.366 |
x2-y2 | -1.665 |
xy | -1.097 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.172 |
-0.227 |
0.000 |
y |
-0.227 |
7.394 |
0.000 |
z |
0.000 |
0.000 |
4.474 |
<r2> (average value of r
2) Å
2
<r2> |
53.541 |
(<r2>)1/2 |
7.317 |