Vibrational Frequencies calculated at PBE1PBE/6-31G(2df,p)
| 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' |
1971 |
1886 |
374.23 |
178.21 |
0.48 |
0.65 |
| 2 |
A' |
885 |
847 |
126.48 |
11.77 |
0.75 |
0.86 |
| 3 |
A' |
864 |
827 |
40.93 |
10.56 |
0.62 |
0.76 |
Unscaled Zero Point Vibrational Energy (zpe) 1860.4 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 1780.4 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/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.249 |
|
|
|
| 2 |
F |
-0.214 |
|
|
|
| 3 |
H |
-0.035 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.300 |
-0.704 |
0.000 |
0.766 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.277 |
0.861 |
0.000 |
| y |
0.861 |
-19.671 |
0.000 |
| z |
0.000 |
0.000 |
-15.896 |
|
| Traceless |
| | x | y | z |
| x |
-2.493 |
0.861 |
0.000 |
| y |
0.861 |
-1.584 |
0.000 |
| z |
0.000 |
0.000 |
4.078 |
|
| Polar |
| 3z2-r2 | 8.156 |
| x2-y2 | -0.606 |
| xy | 0.861 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.439 |
0.309 |
0.000 |
| y |
0.309 |
3.639 |
0.000 |
| z |
0.000 |
0.000 |
3.743 |
<r2> (average value of r
2) Å
2
| <r2> |
28.661 |
| (<r2>)1/2 |
5.354 |