Vibrational Frequencies calculated at PBEPBE/6-311G**
| 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' |
1889 |
1872 |
390.91 |
250.92 |
0.44 |
0.61 |
| 2 |
A' |
833 |
826 |
101.33 |
44.56 |
0.75 |
0.86 |
| 3 |
A' |
798 |
791 |
60.81 |
12.44 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1760.2 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 1744.2 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 PBEPBE/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.545 |
|
|
|
| 2 |
F |
-0.376 |
|
|
|
| 3 |
H |
-0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.060 |
-1.093 |
0.000 |
1.094 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.842 |
0.574 |
0.000 |
| y |
0.574 |
-20.080 |
0.000 |
| z |
0.000 |
0.000 |
-15.881 |
|
| Traceless |
| | x | y | z |
| x |
-2.862 |
0.574 |
0.000 |
| y |
0.574 |
-1.718 |
0.000 |
| z |
0.000 |
0.000 |
4.580 |
|
| Polar |
| 3z2-r2 | 9.161 |
| x2-y2 | -0.762 |
| xy | 0.574 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.907 |
0.504 |
0.000 |
| y |
0.504 |
3.512 |
0.000 |
| z |
0.000 |
0.000 |
3.182 |
<r2> (average value of r
2) Å
2
| <r2> |
29.651 |
| (<r2>)1/2 |
5.445 |