Vibrational Frequencies calculated at TPSSh/aug-cc-pVDZ
| 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 |
801 |
774 |
129.25 |
5.78 |
0.39 |
0.56 |
| 2 |
A1 |
305 |
295 |
13.84 |
0.84 |
0.26 |
0.41 |
| 3 |
B2 |
806 |
780 |
174.44 |
7.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 955.8 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 924.5 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 TPSSh/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.897 |
|
|
|
| 2 |
F |
-0.448 |
|
|
|
| 3 |
F |
-0.448 |
|
|
|
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 |
1.482 |
1.482 |
| 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 |
4.168 |
0.000 |
0.000 |
| y |
0.000 |
4.609 |
0.000 |
| z |
0.000 |
0.000 |
4.249 |
<r2> (average value of r
2) Å
2
| <r2> |
52.049 |
| (<r2>)1/2 |
7.215 |