Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
778 |
771 |
60.44 |
|
|
|
| 2 |
A1 |
373 |
370 |
51.11 |
|
|
|
| 3 |
E |
906 |
898 |
159.46 |
|
|
|
| 3 |
E |
906 |
898 |
159.43 |
|
|
|
| 4 |
E |
266 |
264 |
9.89 |
|
|
|
| 4 |
E |
266 |
264 |
9.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1748.1 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 1732.2 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 PBEPBE/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
1.048 |
|
|
|
| 2 |
F |
-0.349 |
|
|
|
| 3 |
F |
-0.349 |
|
|
|
| 4 |
F |
-0.349 |
|
|
|
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 |
1.426 |
1.426 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.061 |
0.000 |
0.000 |
| y |
0.000 |
-29.061 |
0.000 |
| z |
0.000 |
0.000 |
-24.846 |
|
| Traceless |
| | x | y | z |
| x |
-2.107 |
0.000 |
0.000 |
| y |
0.000 |
-2.107 |
0.000 |
| z |
0.000 |
0.000 |
4.215 |
|
| Polar |
| 3z2-r2 | 8.430 |
| x2-y2 | 0.000 |
| 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 |
3.355 |
0.000 |
0.000 |
| y |
0.000 |
3.355 |
0.000 |
| z |
0.000 |
0.000 |
2.456 |
<r2> (average value of r
2) Å
2
| <r2> |
81.853 |
| (<r2>)1/2 |
9.047 |