Vibrational Frequencies calculated at HF/6-31+G**
| 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 |
3186 |
2881 |
0.93 |
|
|
|
| 2 |
A1 |
1442 |
1304 |
25.44 |
|
|
|
| 3 |
A1 |
791 |
715 |
80.13 |
|
|
|
| 4 |
A1 |
471 |
426 |
26.32 |
|
|
|
| 5 |
A1 |
249 |
225 |
18.63 |
|
|
|
| 6 |
A2 |
182 |
164 |
0.00 |
|
|
|
| 7 |
E |
3272 |
2959 |
3.11 |
|
|
|
| 7 |
E |
3272 |
2959 |
3.11 |
|
|
|
| 8 |
E |
1569 |
1419 |
4.56 |
|
|
|
| 8 |
E |
1569 |
1419 |
4.56 |
|
|
|
| 9 |
E |
900 |
814 |
88.89 |
|
|
|
| 9 |
E |
900 |
814 |
88.89 |
|
|
|
| 10 |
E |
610 |
552 |
189.31 |
|
|
|
| 10 |
E |
610 |
552 |
189.31 |
|
|
|
| 11 |
E |
235 |
212 |
6.26 |
|
|
|
| 11 |
E |
235 |
212 |
6.26 |
|
|
|
| 12 |
E |
167 |
151 |
0.75 |
|
|
|
| 12 |
E |
167 |
151 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9913.6 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 8963.9 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.630 |
|
|
|
| 2 |
C |
-0.590 |
|
|
|
| 3 |
Cl |
-0.186 |
|
|
|
| 4 |
Cl |
-0.186 |
|
|
|
| 5 |
Cl |
-0.186 |
|
|
|
| 6 |
H |
0.173 |
|
|
|
| 7 |
H |
0.173 |
|
|
|
| 8 |
H |
0.173 |
|
|
|
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 |
2.403 |
2.403 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-61.052 |
0.000 |
0.000 |
| y |
0.000 |
-61.052 |
0.000 |
| z |
0.000 |
0.000 |
-55.729 |
|
| Traceless |
| | x | y | z |
| x |
-2.661 |
0.000 |
0.000 |
| y |
0.000 |
-2.661 |
0.000 |
| z |
0.000 |
0.000 |
5.322 |
|
| Polar |
| 3z2-r2 | 10.645 |
| 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 |
9.185 |
0.000 |
0.000 |
| y |
0.000 |
9.185 |
0.000 |
| z |
0.000 |
0.000 |
8.367 |
<r2> (average value of r
2) Å
2
| <r2> |
284.650 |
| (<r2>)1/2 |
16.872 |