Vibrational Frequencies calculated at wB97X-D/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 |
A' |
2004 |
1914 |
394.50 |
236.68 |
0.40 |
0.57 |
| 2 |
A' |
882 |
842 |
80.17 |
22.66 |
0.73 |
0.84 |
| 3 |
A' |
857 |
818 |
120.68 |
6.09 |
0.70 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 1870.9 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 1787.1 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 wB97X-D/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.383 |
|
|
|
| 2 |
F |
-0.290 |
|
|
|
| 3 |
H |
-0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.216 |
-0.950 |
0.000 |
0.974 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.607 |
0.813 |
0.000 |
| y |
0.813 |
-20.133 |
0.000 |
| z |
0.000 |
0.000 |
-15.918 |
|
| Traceless |
| | x | y | z |
| x |
-2.582 |
0.813 |
0.000 |
| y |
0.813 |
-1.870 |
0.000 |
| z |
0.000 |
0.000 |
4.452 |
|
| Polar |
| 3z2-r2 | 8.904 |
| x2-y2 | -0.475 |
| xy | 0.813 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.994 |
0.287 |
0.000 |
| y |
0.287 |
3.935 |
0.000 |
| z |
0.000 |
0.000 |
3.936 |
<r2> (average value of r
2) Å
2
| <r2> |
28.880 |
| (<r2>)1/2 |
5.374 |