Vibrational Frequencies calculated at mPW1PW91/3-21G
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' |
1900 |
1814 |
429.08 |
199.78 |
0.49 |
0.66 |
2 |
A' |
888 |
848 |
101.32 |
21.82 |
0.68 |
0.81 |
3 |
A' |
846 |
808 |
39.09 |
22.45 |
0.70 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 1817.2 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 1734.7 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.612 |
|
|
|
2 |
F |
-0.393 |
|
|
|
3 |
H |
-0.219 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.302 |
-0.814 |
0.000 |
0.868 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.934 |
0.738 |
0.000 |
y |
0.738 |
-21.068 |
0.000 |
z |
0.000 |
0.000 |
-15.622 |
|
Traceless |
| x | y | z |
x |
-2.589 |
0.738 |
0.000 |
y |
0.738 |
-2.789 |
0.000 |
z |
0.000 |
0.000 |
5.379 |
|
Polar |
3z2-r2 | 10.758 |
x2-y2 | 0.133 |
xy | 0.738 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.841 |
0.641 |
0.000 |
y |
0.641 |
3.283 |
0.000 |
z |
0.000 |
0.000 |
3.191 |
<r2> (average value of r
2) Å
2
<r2> |
30.126 |
(<r2>)1/2 |
5.489 |