Vibrational Frequencies calculated at mPW1PW91/6-31G*
| 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' |
2004 |
1900 |
469.02 |
197.80 |
0.52 |
0.69 |
| 2 |
A' |
894 |
848 |
148.91 |
16.78 |
0.74 |
0.85 |
| 3 |
A' |
865 |
820 |
36.64 |
18.43 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1881.3 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 1784.1 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 mPW1PW91/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.533 |
|
|
|
| 2 |
F |
-0.382 |
|
|
|
| 3 |
H |
-0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.271 |
-0.843 |
0.000 |
0.886 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.392 |
0.823 |
0.000 |
| y |
0.823 |
-19.877 |
0.000 |
| z |
0.000 |
0.000 |
-15.608 |
|
| Traceless |
| | x | y | z |
| x |
-2.649 |
0.823 |
0.000 |
| y |
0.823 |
-1.877 |
0.000 |
| z |
0.000 |
0.000 |
4.526 |
|
| Polar |
| 3z2-r2 | 9.053 |
| x2-y2 | -0.515 |
| xy | 0.823 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.111 |
0.504 |
0.000 |
| y |
0.504 |
3.327 |
0.000 |
| z |
0.000 |
0.000 |
3.325 |
<r2> (average value of r
2) Å
2
| <r2> |
28.909 |
| (<r2>)1/2 |
5.377 |