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 |
A' |
1960 |
1883 |
450.60 |
194.86 |
0.51 |
0.68 |
2 |
A' |
884 |
850 |
141.48 |
17.01 |
0.74 |
0.85 |
3 |
A' |
855 |
821 |
35.59 |
16.54 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1849.4 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 1777.0 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 |
0.542 |
|
|
|
2 |
F |
-0.374 |
|
|
|
3 |
H |
-0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.240 |
-0.853 |
0.000 |
0.886 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.451 |
0.774 |
0.000 |
y |
0.774 |
-19.861 |
0.000 |
z |
0.000 |
0.000 |
-15.664 |
|
Traceless |
| x | y | z |
x |
-2.689 |
0.774 |
0.000 |
y |
0.774 |
-1.803 |
0.000 |
z |
0.000 |
0.000 |
4.492 |
|
Polar |
3z2-r2 | 8.985 |
x2-y2 | -0.590 |
xy | 0.774 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.113 |
0.493 |
0.000 |
y |
0.493 |
3.373 |
0.000 |
z |
0.000 |
0.000 |
3.315 |
<r2> (average value of r
2) Å
2
<r2> |
29.033 |
(<r2>)1/2 |
5.388 |