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' |
2024 |
1922 |
403.39 |
175.02 |
0.49 |
0.66 |
2 |
A' |
958 |
909 |
107.50 |
9.77 |
0.65 |
0.79 |
3 |
A' |
892 |
847 |
58.52 |
24.67 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 1937.1 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 1839.5 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 |
0.462 |
|
|
|
2 |
F |
-0.304 |
|
|
|
3 |
H |
-0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.266 |
-0.580 |
0.000 |
0.638 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.462 |
0.791 |
0.000 |
y |
0.791 |
-20.120 |
0.000 |
z |
0.000 |
0.000 |
-15.632 |
|
Traceless |
| x | y | z |
x |
-2.586 |
0.791 |
0.000 |
y |
0.791 |
-2.073 |
0.000 |
z |
0.000 |
0.000 |
4.659 |
|
Polar |
3z2-r2 | 9.318 |
x2-y2 | -0.342 |
xy | 0.791 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.723 |
0.596 |
0.000 |
y |
0.596 |
3.091 |
0.000 |
z |
0.000 |
0.000 |
3.236 |
<r2> (average value of r
2) Å
2
<r2> |
28.838 |
(<r2>)1/2 |
5.370 |