Vibrational Frequencies calculated at PBEPBEultrafine/6-31G(2df,p)
| 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' |
1886 |
1867 |
364.62 |
174.87 |
0.48 |
0.65 |
| 2 |
A' |
850 |
841 |
104.14 |
12.97 |
0.75 |
0.85 |
| 3 |
A' |
825 |
817 |
33.36 |
10.98 |
0.59 |
0.74 |
Unscaled Zero Point Vibrational Energy (zpe) 1780.5 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 1762.2 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 PBEPBEultrafine/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.173 |
|
|
|
| 2 |
F |
-0.144 |
|
|
|
| 3 |
H |
-0.028 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.252 |
-0.629 |
0.000 |
0.677 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.334 |
0.762 |
0.000 |
| y |
0.762 |
-19.513 |
0.000 |
| z |
0.000 |
0.000 |
-16.125 |
|
| Traceless |
| | x | y | z |
| x |
-2.515 |
0.762 |
0.000 |
| y |
0.762 |
-1.283 |
0.000 |
| z |
0.000 |
0.000 |
3.798 |
|
| Polar |
| 3z2-r2 | 7.597 |
| x2-y2 | -0.821 |
| xy | 0.762 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.547 |
0.293 |
0.000 |
| y |
0.293 |
3.807 |
0.000 |
| z |
0.000 |
0.000 |
3.747 |
<r2> (average value of r
2) Å
2
| <r2> |
29.062 |
| (<r2>)1/2 |
5.391 |