Vibrational Frequencies calculated at HF/CEP-121G*
| 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' |
2121 |
1916 |
503.81 |
283.47 |
0.51 |
0.68 |
| 2 |
A' |
936 |
845 |
106.26 |
35.01 |
0.72 |
0.84 |
| 3 |
A' |
849 |
767 |
166.27 |
5.02 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 1952.7 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 1764.1 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 HF/CEP-121G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.580 |
|
|
|
| 2 |
F |
-0.439 |
|
|
|
| 3 |
H |
-0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.329 |
-1.289 |
0.000 |
1.330 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.716 |
1.013 |
0.000 |
| y |
1.013 |
-19.685 |
0.000 |
| z |
0.000 |
0.000 |
-14.474 |
|
| Traceless |
| | x | y | z |
| x |
-2.637 |
1.013 |
0.000 |
| y |
1.013 |
-2.590 |
0.000 |
| z |
0.000 |
0.000 |
5.227 |
|
| Polar |
| 3z2-r2 | 10.454 |
| x2-y2 | -0.031 |
| xy | 1.013 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.588 |
0.510 |
0.000 |
| y |
0.510 |
3.339 |
0.000 |
| z |
0.000 |
0.000 |
3.567 |
<r2> (average value of r
2) Å
2
| <r2> |
22.726 |
| (<r2>)1/2 |
4.767 |