Vibrational Frequencies calculated at B3PW91/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
2253 |
2169 |
32.69 |
|
|
|
| 2 |
A1 |
1020 |
982 |
261.14 |
|
|
|
| 3 |
A1 |
859 |
827 |
49.53 |
|
|
|
| 4 |
E |
2258 |
2174 |
152.73 |
|
|
|
| 5 |
E |
2258 |
2174 |
152.76 |
|
|
|
| 6 |
E |
953 |
917 |
104.83 |
|
|
|
| 7 |
E |
953 |
917 |
104.83 |
|
|
|
| 8 |
E |
729 |
702 |
63.25 |
|
|
|
| 9 |
E |
729 |
702 |
63.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6006.3 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 5782.3 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 B3PW91/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.699 |
|
|
|
| 2 |
F |
-0.431 |
|
|
|
| 3 |
H |
-0.089 |
|
|
|
| 4 |
H |
-0.089 |
|
|
|
| 5 |
H |
-0.089 |
|
|
|
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 |
1.544 |
1.544 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.672 |
0.000 |
0.000 |
| y |
0.000 |
-19.672 |
0.000 |
| z |
0.000 |
0.000 |
-20.956 |
|
| Traceless |
| | x | y | z |
| x |
0.642 |
0.000 |
0.000 |
| y |
0.000 |
0.642 |
0.000 |
| z |
0.000 |
0.000 |
-1.284 |
|
| Polar |
| 3z2-r2 | -2.569 |
| x2-y2 | 0.000 |
| 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 |
3.508 |
0.000 |
0.000 |
| y |
0.000 |
3.508 |
0.000 |
| z |
0.000 |
0.000 |
2.837 |
<r2> (average value of r
2) Å
2
| <r2> |
36.092 |
| (<r2>)1/2 |
6.008 |