Vibrational Frequencies calculated at B3LYP/LANL2DZ
| 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' |
1951 |
1875 |
308.09 |
232.88 |
0.44 |
0.61 |
| 2 |
A' |
853 |
820 |
70.52 |
38.97 |
0.74 |
0.85 |
| 3 |
A' |
738 |
709 |
74.10 |
10.01 |
0.51 |
0.67 |
Unscaled Zero Point Vibrational Energy (zpe) 1771.2 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1702.4 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 B3LYP/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.668 |
|
|
|
| 2 |
F |
-0.519 |
|
|
|
| 3 |
H |
-0.148 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.434 |
-1.897 |
0.000 |
1.946 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.405 |
0.864 |
0.000 |
| y |
0.864 |
-20.266 |
0.000 |
| z |
0.000 |
0.000 |
-14.426 |
|
| Traceless |
| | x | y | z |
| x |
-2.059 |
0.864 |
0.000 |
| y |
0.864 |
-3.350 |
0.000 |
| z |
0.000 |
0.000 |
5.409 |
|
| Polar |
| 3z2-r2 | 10.818 |
| x2-y2 | 0.861 |
| xy | 0.864 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.664 |
0.555 |
0.000 |
| y |
0.555 |
3.455 |
0.000 |
| z |
0.000 |
0.000 |
3.073 |
<r2> (average value of r
2) Å
2
| <r2> |
26.060 |
| (<r2>)1/2 |
5.105 |