Vibrational Frequencies calculated at B3LYP/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 |
A1 |
789 |
757 |
0.00 |
|
|
|
| 2 |
E |
256 |
246 |
0.00 |
|
|
|
| 2 |
E |
256 |
246 |
0.00 |
|
|
|
| 3 |
T2 |
1046 |
1005 |
201.82 |
|
|
|
| 3 |
T2 |
1046 |
1005 |
201.82 |
|
|
|
| 3 |
T2 |
1046 |
1005 |
201.82 |
|
|
|
| 4 |
T2 |
379 |
364 |
45.39 |
|
|
|
| 4 |
T2 |
379 |
364 |
45.39 |
|
|
|
| 4 |
T2 |
379 |
364 |
45.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2787.0 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 2676.3 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 B3LYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
1.372 |
1.212 |
3.349 |
1.241 |
| 2 |
F |
-0.343 |
-0.303 |
-0.837 |
-0.310 |
| 3 |
F |
-0.343 |
-0.303 |
-0.837 |
-0.310 |
| 4 |
F |
-0.343 |
-0.303 |
-0.837 |
-0.310 |
| 5 |
F |
-0.343 |
-0.303 |
-0.837 |
-0.310 |
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 |
0.000 |
0.000 |
| CHELPG |
0.000 |
0.000 |
0.000 |
0.000 |
| AIM |
-0.000 |
-0.000 |
0.000 |
0.000 |
| ESP |
0.002 |
0.000 |
0.000 |
0.002 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.842 |
0.000 |
0.000 |
| y |
0.000 |
-31.842 |
0.000 |
| z |
0.000 |
0.000 |
-31.842 |
|
| Traceless |
| | x | y | z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
|
| Polar |
| 3z2-r2 | 0.000 |
| 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 |
2.517 |
0.000 |
0.000 |
| y |
0.000 |
2.517 |
0.000 |
| z |
0.000 |
0.000 |
2.517 |
<r2> (average value of r
2) Å
2
| <r2> |
109.654 |
| (<r2>)1/2 |
10.472 |