Vibrational Frequencies calculated at B3PW91/Def2TZVPP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
845 |
845 |
130.70 |
3.93 |
0.60 |
0.75 |
| 2 |
A1 |
336 |
336 |
16.81 |
0.60 |
0.29 |
0.45 |
| 3 |
B2 |
860 |
860 |
172.78 |
5.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1020.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1020.4 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 B3PW91/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.549 |
|
|
|
| 2 |
F |
-0.274 |
|
|
|
| 3 |
F |
-0.274 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.105 |
1.105 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.719 |
0.000 |
0.000 |
| y |
0.000 |
-24.643 |
0.000 |
| z |
0.000 |
0.000 |
-23.252 |
|
| Traceless |
| | x | y | z |
| x |
4.228 |
0.000 |
0.000 |
| y |
0.000 |
-3.158 |
0.000 |
| z |
0.000 |
0.000 |
-1.070 |
|
| Polar |
| 3z2-r2 | -2.141 |
| x2-y2 | 4.924 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.963 |
0.000 |
0.000 |
| y |
0.000 |
4.093 |
0.000 |
| z |
0.000 |
0.000 |
3.644 |
<r2> (average value of r
2) Å
2
| <r2> |
49.866 |
| (<r2>)1/2 |
7.062 |