Vibrational Frequencies calculated at HF/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' |
2147 |
1938 |
500.39 |
204.15 |
0.52 |
0.69 |
| 2 |
A' |
961 |
867 |
158.88 |
28.91 |
0.74 |
0.85 |
| 3 |
A' |
921 |
832 |
104.28 |
5.93 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 2014.3 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1818.1 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 HF/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.742 |
|
|
|
| 2 |
F |
-0.506 |
|
|
|
| 3 |
H |
-0.236 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.368 |
-1.055 |
0.000 |
1.118 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.776 |
1.021 |
0.000 |
| y |
1.021 |
-20.660 |
0.000 |
| z |
0.000 |
0.000 |
-15.352 |
|
| Traceless |
| | x | y | z |
| x |
-2.770 |
1.021 |
0.000 |
| y |
1.021 |
-2.595 |
0.000 |
| z |
0.000 |
0.000 |
5.365 |
|
| Polar |
| 3z2-r2 | 10.731 |
| x2-y2 | -0.117 |
| xy | 1.021 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.956 |
0.613 |
0.000 |
| y |
0.613 |
3.067 |
0.000 |
| z |
0.000 |
0.000 |
3.454 |
<r2> (average value of r
2) Å
2
| <r2> |
28.723 |
| (<r2>)1/2 |
5.359 |