Vibrational Frequencies calculated at B3PW91/aug-cc-pVTZ
| 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' |
1961 |
1893 |
392.39 |
246.57 |
0.35 |
0.52 |
| 2 |
A' |
857 |
827 |
70.28 |
13.99 |
0.45 |
0.62 |
| 3 |
A' |
824 |
795 |
120.53 |
7.25 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 1821.0 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 1757.5 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 B3PW91/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.562 |
|
|
|
| 2 |
F |
-0.425 |
|
|
|
| 3 |
H |
-0.137 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.219 |
-1.004 |
0.000 |
1.028 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.680 |
0.775 |
0.000 |
| y |
0.775 |
-20.327 |
0.000 |
| z |
0.000 |
0.000 |
-16.125 |
|
| Traceless |
| | x | y | z |
| x |
-2.453 |
0.775 |
0.000 |
| y |
0.775 |
-1.925 |
0.000 |
| z |
0.000 |
0.000 |
4.378 |
|
| Polar |
| 3z2-r2 | 8.757 |
| x2-y2 | -0.352 |
| xy | 0.775 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.522 |
0.109 |
0.000 |
| y |
0.109 |
4.544 |
0.000 |
| z |
0.000 |
0.000 |
4.515 |
<r2> (average value of r
2) Å
2
| <r2> |
29.258 |
| (<r2>)1/2 |
5.409 |