Vibrational Frequencies calculated at PBE1PBE/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 |
825 |
792 |
75.76 |
|
|
|
| 2 |
A1 |
396 |
379 |
65.05 |
|
|
|
| 3 |
E |
954 |
916 |
185.28 |
|
|
|
| 3 |
E |
954 |
916 |
185.24 |
|
|
|
| 4 |
E |
281 |
270 |
12.26 |
|
|
|
| 4 |
E |
281 |
270 |
12.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1845.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1770.9 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 PBE1PBE/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
1.158 |
|
|
|
| 2 |
F |
-0.386 |
|
|
|
| 3 |
F |
-0.386 |
|
|
|
| 4 |
F |
-0.386 |
|
|
|
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 |
1.598 |
1.598 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.066 |
0.000 |
0.000 |
| y |
0.000 |
-29.066 |
0.000 |
| z |
0.000 |
0.000 |
-24.586 |
|
| Traceless |
| | x | y | z |
| x |
-2.240 |
0.000 |
0.000 |
| y |
0.000 |
-2.240 |
0.000 |
| z |
0.000 |
0.000 |
4.480 |
|
| Polar |
| 3z2-r2 | 8.961 |
| 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 |
3.098 |
0.000 |
0.000 |
| y |
0.000 |
3.098 |
0.000 |
| z |
0.000 |
0.000 |
2.204 |
<r2> (average value of r
2) Å
2
| <r2> |
80.099 |
| (<r2>)1/2 |
8.950 |