Vibrational Frequencies calculated at B3PW91/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 |
797 |
770 |
60.41 |
|
|
|
| 2 |
A1 |
372 |
359 |
57.12 |
|
|
|
| 3 |
E |
934 |
901 |
147.08 |
|
|
|
| 3 |
E |
934 |
901 |
147.08 |
|
|
|
| 4 |
E |
260 |
251 |
11.44 |
|
|
|
| 4 |
E |
260 |
251 |
11.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1778.6 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1716.3 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/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.879 |
|
|
|
| 2 |
F |
-0.293 |
|
|
|
| 3 |
F |
-0.293 |
|
|
|
| 4 |
F |
-0.293 |
|
|
|
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
| Primitive |
| | x | y | z |
| x |
-28.749 |
0.000 |
0.000 |
| y |
0.000 |
-28.749 |
0.000 |
| z |
0.000 |
0.000 |
-24.667 |
|
| Traceless |
| | x | y | z |
| x |
-2.041 |
0.000 |
0.000 |
| y |
0.000 |
-2.041 |
0.000 |
| z |
0.000 |
0.000 |
4.082 |
|
| Polar |
| 3z2-r2 | 8.165 |
| x2-y2 | 0.000 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.220 |
0.000 |
0.000 |
| y |
0.000 |
3.220 |
0.001 |
| z |
0.000 |
0.001 |
2.403 |
<r2> (average value of r
2) Å
2
| <r2> |
83.095 |
| (<r2>)1/2 |
9.116 |