Vibrational Frequencies calculated at mPW1PW91/6-311G*
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' |
1981 |
1890 |
408.08 |
249.29 |
0.46 |
0.63 |
2 |
A' |
883 |
842 |
117.74 |
44.09 |
0.75 |
0.86 |
3 |
A' |
842 |
803 |
82.98 |
9.79 |
0.69 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 1852.2 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1767.8 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 mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.565 |
|
|
|
2 |
F |
-0.421 |
|
|
|
3 |
H |
-0.144 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.125 |
-1.202 |
0.000 |
1.208 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.681 |
0.696 |
0.000 |
y |
0.696 |
-20.208 |
0.000 |
z |
0.000 |
0.000 |
-15.602 |
|
Traceless |
| x | y | z |
x |
-2.776 |
0.696 |
0.000 |
y |
0.696 |
-2.066 |
0.000 |
z |
0.000 |
0.000 |
4.843 |
|
Polar |
3z2-r2 | 9.685 |
x2-y2 | -0.473 |
xy | 0.696 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.650 |
0.528 |
0.000 |
y |
0.528 |
3.249 |
0.000 |
z |
0.000 |
0.000 |
3.155 |
<r2> (average value of r
2) Å
2
<r2> |
29.131 |
(<r2>)1/2 |
5.397 |