Vibrational Frequencies calculated at B1B95/6-31G*
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 |
2363 |
2243 |
84.86 |
|
|
|
2 |
A1 |
500 |
474 |
33.71 |
|
|
|
3 |
A1 |
253 |
240 |
11.84 |
|
|
|
4 |
E |
811 |
770 |
168.86 |
|
|
|
4 |
E |
811 |
770 |
169.03 |
|
|
|
5 |
E |
611 |
580 |
154.33 |
|
|
|
5 |
E |
611 |
580 |
154.39 |
|
|
|
6 |
E |
175 |
166 |
2.92 |
|
|
|
6 |
E |
175 |
166 |
2.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3155.1 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 2995.2 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.543 |
|
|
|
2 |
H |
-0.006 |
|
|
|
3 |
Cl |
-0.179 |
|
|
|
4 |
Cl |
-0.179 |
|
|
|
5 |
Cl |
-0.179 |
|
|
|
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 |
1.108 |
1.108 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.441 |
0.000 |
0.000 |
y |
0.000 |
-52.441 |
0.000 |
z |
0.000 |
0.000 |
-49.434 |
|
Traceless |
| x | y | z |
x |
-1.503 |
0.000 |
0.000 |
y |
0.000 |
-1.503 |
0.000 |
z |
0.000 |
0.000 |
3.007 |
|
Polar |
3z2-r2 | 6.013 |
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 |
7.698 |
0.000 |
0.000 |
y |
0.000 |
7.700 |
-0.000 |
z |
0.000 |
-0.000 |
5.583 |
<r2> (average value of r
2) Å
2
<r2> |
229.248 |
(<r2>)1/2 |
15.141 |