Vibrational Frequencies calculated at BLYP/6-31G**
| 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 |
2219 |
2202 |
68.78 |
147.01 |
0.11 |
0.19 |
| 2 |
A1 |
967 |
960 |
147.31 |
18.52 |
0.59 |
0.74 |
| 3 |
A1 |
840 |
833 |
37.56 |
6.41 |
0.19 |
0.32 |
| 4 |
A1 |
308 |
305 |
14.50 |
0.88 |
0.74 |
0.85 |
| 5 |
A2 |
724 |
719 |
0.00 |
13.90 |
0.75 |
0.86 |
| 6 |
B1 |
2230 |
2213 |
195.13 |
40.98 |
0.75 |
0.86 |
| 7 |
B1 |
704 |
699 |
118.90 |
5.63 |
0.75 |
0.86 |
| 8 |
B2 |
1008 |
1000 |
274.72 |
2.14 |
0.75 |
0.86 |
| 9 |
B2 |
885 |
878 |
0.07 |
8.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4942.1 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 4904.0 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 BLYP/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.891 |
|
|
|
| 2 |
F |
-0.336 |
|
|
|
| 3 |
F |
-0.336 |
|
|
|
| 4 |
H |
-0.109 |
|
|
|
| 5 |
H |
-0.109 |
|
|
|
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 |
1.359 |
1.359 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.797 |
0.000 |
0.000 |
| y |
0.000 |
-25.624 |
0.000 |
| z |
0.000 |
0.000 |
-22.753 |
|
| Traceless |
| | x | y | z |
| x |
1.391 |
0.000 |
0.000 |
| y |
0.000 |
-2.848 |
0.000 |
| z |
0.000 |
0.000 |
1.457 |
|
| Polar |
| 3z2-r2 | 2.914 |
| x2-y2 | 2.826 |
| 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 |
3.209 |
0.000 |
0.000 |
| y |
0.000 |
2.890 |
0.000 |
| z |
0.000 |
0.000 |
3.009 |
<r2> (average value of r
2) Å
2
| <r2> |
59.284 |
| (<r2>)1/2 |
7.700 |