Vibrational Frequencies calculated at TPSSh/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 |
837 |
806 |
123.95 |
4.57 |
0.56 |
0.72 |
| 2 |
A1 |
330 |
318 |
18.38 |
0.90 |
0.47 |
0.64 |
| 3 |
B2 |
853 |
821 |
152.81 |
5.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1009.9 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 972.7 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 TPSSh/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.795 |
|
|
|
| 2 |
F |
-0.398 |
|
|
|
| 3 |
F |
-0.398 |
|
|
|
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 |
1.299 |
1.299 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.406 |
0.000 |
0.000 |
| y |
0.000 |
3.855 |
0.000 |
| z |
0.000 |
0.000 |
3.107 |
<r2> (average value of r
2) Å
2
| <r2> |
50.595 |
| (<r2>)1/2 |
7.113 |