Vibrational Frequencies calculated at TPSSh/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 |
2336 |
2256 |
84.58 |
|
|
|
2 |
A1 |
968 |
934 |
135.72 |
|
|
|
3 |
A1 |
530 |
512 |
47.96 |
|
|
|
4 |
A1 |
188 |
182 |
4.38 |
|
|
|
5 |
A2 |
718 |
694 |
0.00 |
|
|
|
6 |
B1 |
2350 |
2270 |
118.44 |
|
|
|
7 |
B1 |
589 |
569 |
47.86 |
|
|
|
8 |
B2 |
892 |
861 |
306.98 |
|
|
|
9 |
B2 |
596 |
575 |
134.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4583.3 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 4426.1 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 TPSSh/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.655 |
|
|
|
2 |
H |
-0.045 |
|
|
|
3 |
H |
-0.045 |
|
|
|
4 |
Cl |
-0.283 |
|
|
|
5 |
Cl |
-0.283 |
|
|
|
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 |
1.552 |
1.552 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.191 |
0.000 |
0.000 |
y |
0.000 |
6.961 |
0.000 |
z |
0.000 |
0.000 |
5.268 |
<r2> (average value of r
2) Å
2
<r2> |
143.102 |
(<r2>)1/2 |
11.963 |