Vibrational Frequencies calculated at HF/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 |
2388 |
2160 |
58.76 |
|
|
|
2 |
A1 |
1020 |
922 |
368.54 |
|
|
|
3 |
A1 |
948 |
858 |
27.31 |
|
|
|
4 |
A1 |
458 |
415 |
10.42 |
|
|
|
5 |
A1 |
303 |
274 |
10.59 |
|
|
|
6 |
A2 |
196 |
177 |
0.00 |
|
|
|
7 |
E |
2392 |
2163 |
111.31 |
|
|
|
7 |
E |
2392 |
2163 |
111.31 |
|
|
|
8 |
E |
1030 |
932 |
93.76 |
|
|
|
8 |
E |
1030 |
932 |
93.76 |
|
|
|
9 |
E |
853 |
771 |
53.19 |
|
|
|
9 |
E |
853 |
771 |
53.19 |
|
|
|
10 |
E |
673 |
608 |
80.78 |
|
|
|
10 |
E |
673 |
608 |
80.78 |
|
|
|
11 |
E |
300 |
271 |
0.00 |
|
|
|
11 |
E |
300 |
271 |
0.00 |
|
|
|
12 |
E |
180 |
163 |
0.01 |
|
|
|
12 |
E |
180 |
163 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8084.3 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 7311.5 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.795 |
|
|
|
2 |
C |
-0.509 |
|
|
|
3 |
H |
-0.096 |
|
|
|
4 |
H |
-0.096 |
|
|
|
5 |
H |
-0.096 |
|
|
|
6 |
Cl |
0.001 |
|
|
|
7 |
Cl |
0.001 |
|
|
|
8 |
Cl |
0.001 |
|
|
|
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 |
2.205 |
2.205 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-60.693 |
0.000 |
0.000 |
y |
0.000 |
-60.693 |
0.000 |
z |
0.000 |
0.000 |
-57.011 |
|
Traceless |
| x | y | z |
x |
-1.841 |
0.000 |
0.000 |
y |
0.000 |
-1.841 |
0.000 |
z |
0.000 |
0.000 |
3.682 |
|
Polar |
3z2-r2 | 7.364 |
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 |
9.605 |
0.000 |
0.000 |
y |
0.000 |
9.605 |
0.000 |
z |
0.000 |
0.000 |
8.013 |
<r2> (average value of r
2) Å
2
<r2> |
273.437 |
(<r2>)1/2 |
16.536 |