Vibrational Frequencies calculated at PBE1PBE/TZVP
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 |
1901 |
384.95 |
254.14 |
0.46 |
0.63 |
2 |
A' |
869 |
834 |
81.43 |
41.29 |
0.75 |
0.86 |
3 |
A' |
822 |
788 |
125.38 |
7.70 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1836.0 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 1761.9 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 PBE1PBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.464 |
|
|
|
2 |
F |
-0.328 |
|
|
|
3 |
H |
-0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.185 |
-1.254 |
0.000 |
1.268 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.726 |
0.748 |
0.000 |
y |
0.748 |
-20.311 |
0.000 |
z |
0.000 |
0.000 |
-15.888 |
|
Traceless |
| x | y | z |
x |
-2.626 |
0.748 |
0.000 |
y |
0.748 |
-2.004 |
0.000 |
z |
0.000 |
0.000 |
4.631 |
|
Polar |
3z2-r2 | 9.261 |
x2-y2 | -0.414 |
xy | 0.748 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.895 |
0.418 |
0.000 |
y |
0.418 |
3.593 |
0.000 |
z |
0.000 |
0.000 |
3.374 |
<r2> (average value of r
2) Å
2
<r2> |
29.425 |
(<r2>)1/2 |
5.424 |