Vibrational Frequencies calculated at TPSSh/daug-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' |
1990 |
1990 |
381.34 |
239.80 |
0.36 |
0.53 |
| 2 |
A' |
860 |
860 |
65.55 |
13.54 |
0.43 |
0.60 |
| 3 |
A' |
818 |
818 |
120.60 |
7.52 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 1834.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1834.0 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/daug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.766 |
|
|
|
| 2 |
F |
-0.536 |
|
|
|
| 3 |
H |
-0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.259 |
-0.952 |
0.000 |
0.987 |
| 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 |
5.495 |
0.117 |
0.000 |
| y |
0.117 |
4.610 |
0.000 |
| z |
0.000 |
0.000 |
4.588 |
<r2> (average value of r
2) Å
2
| <r2> |
29.331 |
| (<r2>)1/2 |
5.416 |