Vibrational Frequencies calculated at HF/3-21G
| 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 |
845 |
765 |
0.00 |
|
|
|
| 2 |
E |
270 |
244 |
0.00 |
|
|
|
| 2 |
E |
270 |
244 |
0.00 |
|
|
|
| 3 |
T2 |
1156 |
1047 |
192.13 |
|
|
|
| 3 |
T2 |
1156 |
1047 |
192.13 |
|
|
|
| 3 |
T2 |
1156 |
1047 |
192.13 |
|
|
|
| 4 |
T2 |
392 |
355 |
97.93 |
|
|
|
| 4 |
T2 |
392 |
355 |
97.93 |
|
|
|
| 4 |
T2 |
392 |
355 |
97.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3013.4 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 2728.9 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 HF/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
2.061 |
2.196 |
|
2.209 |
| 2 |
F |
-0.515 |
-0.549 |
|
-0.552 |
| 3 |
F |
-0.515 |
-0.549 |
|
-0.552 |
| 4 |
F |
-0.515 |
-0.549 |
|
-0.552 |
| 5 |
F |
-0.515 |
-0.549 |
|
-0.552 |
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 |
0.000 |
0.000 |
| CHELPG |
0.000 |
0.000 |
0.000 |
0.000 |
| AIM |
|
|
|
|
| ESP |
0.001 |
0.000 |
0.000 |
0.001 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.805 |
0.000 |
0.000 |
| y |
0.000 |
-33.805 |
0.000 |
| z |
0.000 |
0.000 |
-33.805 |
|
| Traceless |
| | x | y | z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
|
| Polar |
| 3z2-r2 | 0.000 |
| 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 |
1.523 |
0.000 |
0.000 |
| y |
0.000 |
1.523 |
0.000 |
| z |
0.000 |
0.000 |
1.523 |
<r2> (average value of r
2) Å
2
| <r2> |
111.471 |
| (<r2>)1/2 |
10.558 |