Vibrational Frequencies calculated at HSEh1PBE/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 |
A' |
2028 |
1948 |
299.76 |
249.94 |
0.41 |
0.59 |
2 |
A' |
822 |
790 |
52.90 |
34.08 |
0.73 |
0.84 |
3 |
A' |
506 |
486 |
116.99 |
20.43 |
0.46 |
0.63 |
Unscaled Zero Point Vibrational Energy (zpe) 1678.3 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 1611.8 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.429 |
|
|
|
2 |
Cl |
-0.300 |
|
|
|
3 |
H |
-0.130 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.298 |
1.488 |
0.000 |
1.518 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.893 |
-0.971 |
0.000 |
y |
-0.971 |
-27.463 |
0.000 |
z |
0.000 |
0.000 |
-24.255 |
|
Traceless |
| x | y | z |
x |
-3.034 |
-0.971 |
0.000 |
y |
-0.971 |
-0.890 |
0.000 |
z |
0.000 |
0.000 |
3.924 |
|
Polar |
3z2-r2 | 7.847 |
x2-y2 | -1.430 |
xy | -0.971 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.241 |
-0.325 |
0.000 |
y |
-0.325 |
7.275 |
0.000 |
z |
0.000 |
0.000 |
3.727 |
<r2> (average value of r
2) Å
2
<r2> |
54.312 |
(<r2>)1/2 |
7.370 |