Vibrational Frequencies calculated at HSEh1PBE/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' |
1981 |
1890 |
445.87 |
198.16 |
0.51 |
0.68 |
2 |
A' |
890 |
849 |
144.15 |
14.29 |
0.73 |
0.84 |
3 |
A' |
861 |
821 |
36.98 |
20.20 |
0.69 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 1865.4 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 1780.2 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**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.545 |
|
|
|
2 |
F |
-0.379 |
|
|
|
3 |
H |
-0.166 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.280 |
-0.838 |
0.000 |
0.884 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.408 |
0.829 |
0.000 |
y |
0.829 |
-19.902 |
0.000 |
z |
0.000 |
0.000 |
-15.653 |
|
Traceless |
| x | y | z |
x |
-2.631 |
0.829 |
0.000 |
y |
0.829 |
-1.872 |
0.000 |
z |
0.000 |
0.000 |
4.502 |
|
Polar |
3z2-r2 | 9.005 |
x2-y2 | -0.506 |
xy | 0.829 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.142 |
0.500 |
0.000 |
y |
0.500 |
3.367 |
0.000 |
z |
0.000 |
0.000 |
3.352 |
<r2> (average value of r
2) Å
2
<r2> |
28.953 |
(<r2>)1/2 |
5.381 |