Vibrational Frequencies calculated at PBE1PBE/STO-3G
| 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 |
931 |
821 |
24.96 |
6.84 |
0.11 |
0.20 |
| 2 |
A1 |
392 |
346 |
8.63 |
1.05 |
0.74 |
0.85 |
| 3 |
B2 |
906 |
800 |
58.41 |
3.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1114.6 cm
-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 983.2 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.476 |
|
|
|
| 2 |
F |
-0.238 |
|
|
|
| 3 |
F |
-0.238 |
|
|
|
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 |
0.542 |
0.542 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.212 |
0.000 |
0.000 |
| y |
0.000 |
-20.276 |
0.000 |
| z |
0.000 |
0.000 |
-20.061 |
|
| Traceless |
| | x | y | z |
| x |
3.957 |
0.000 |
0.000 |
| y |
0.000 |
-2.139 |
0.000 |
| z |
0.000 |
0.000 |
-1.817 |
|
| Polar |
| 3z2-r2 | -3.634 |
| x2-y2 | 4.064 |
| 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 |
1.351 |
0.000 |
0.000 |
| y |
0.000 |
2.094 |
0.000 |
| z |
0.000 |
0.000 |
1.425 |
<r2> (average value of r
2) Å
2
| <r2> |
47.236 |
| (<r2>)1/2 |
6.873 |