Vibrational Frequencies calculated at PBEPBE/3-21G*
| 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' |
1919 |
1830 |
386.45 |
171.94 |
0.49 |
0.66 |
| 2 |
A' |
912 |
870 |
83.33 |
11.25 |
0.64 |
0.78 |
| 3 |
A' |
851 |
812 |
46.16 |
22.73 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 1841.2 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1755.5 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 PBEPBE/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.381 |
|
|
|
| 2 |
F |
-0.246 |
|
|
|
| 3 |
H |
-0.135 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.241 |
-0.368 |
0.000 |
0.440 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.556 |
0.711 |
0.000 |
| y |
0.711 |
-19.887 |
0.000 |
| z |
0.000 |
0.000 |
-15.949 |
|
| Traceless |
| | x | y | z |
| x |
-2.638 |
0.711 |
0.000 |
| y |
0.711 |
-1.635 |
0.000 |
| z |
0.000 |
0.000 |
4.273 |
|
| Polar |
| 3z2-r2 | 8.546 |
| x2-y2 | -0.669 |
| xy | 0.711 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.824 |
0.563 |
0.000 |
| y |
0.563 |
3.265 |
0.000 |
| z |
0.000 |
0.000 |
3.215 |
<r2> (average value of r
2) Å
2
| <r2> |
29.258 |
| (<r2>)1/2 |
5.409 |