Vibrational Frequencies calculated at B3LYPultrafine/6-31+G**
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' |
1982 |
1908 |
444.13 |
239.72 |
0.52 |
0.68 |
2 |
A' |
861 |
828 |
80.95 |
29.96 |
0.74 |
0.85 |
3 |
A' |
806 |
776 |
137.17 |
8.34 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1823.9 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 1755.9 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 B3LYPultrafine/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.482 |
|
|
|
2 |
F |
-0.329 |
|
|
|
3 |
H |
-0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.263 |
-1.361 |
0.000 |
1.387 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.082 |
0.790 |
0.000 |
y |
0.790 |
-20.530 |
0.000 |
z |
0.000 |
0.000 |
-16.001 |
|
Traceless |
| x | y | z |
x |
-2.817 |
0.790 |
0.000 |
y |
0.790 |
-1.989 |
0.000 |
z |
0.000 |
0.000 |
4.806 |
|
Polar |
3z2-r2 | 9.611 |
x2-y2 | -0.552 |
xy | 0.790 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.918 |
0.245 |
0.000 |
y |
0.245 |
3.889 |
0.000 |
z |
0.000 |
0.000 |
3.426 |
<r2> (average value of r
2) Å
2
<r2> |
29.745 |
(<r2>)1/2 |
5.454 |