Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
2153 |
1956 |
312.90 |
207.81 |
0.42 |
0.59 |
2 |
A' |
881 |
800 |
64.59 |
5.86 |
0.22 |
0.36 |
3 |
A' |
526 |
478 |
136.51 |
12.63 |
0.33 |
0.50 |
Unscaled Zero Point Vibrational Energy (zpe) 1779.6 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 1617.0 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.512 |
|
|
|
2 |
Cl |
-0.418 |
|
|
|
3 |
H |
-0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.446 |
1.191 |
0.000 |
1.271 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.011 |
-1.367 |
0.000 |
y |
-1.367 |
-27.535 |
0.000 |
z |
0.000 |
0.000 |
-24.412 |
|
Traceless |
| x | y | z |
x |
-3.038 |
-1.367 |
0.000 |
y |
-1.367 |
-0.823 |
0.000 |
z |
0.000 |
0.000 |
3.861 |
|
Polar |
3z2-r2 | 7.721 |
x2-y2 | -1.477 |
xy | -1.367 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.086 |
-0.144 |
0.000 |
y |
-0.144 |
7.815 |
0.000 |
z |
0.000 |
0.000 |
5.493 |
<r2> (average value of r
2) Å
2
<r2> |
53.974 |
(<r2>)1/2 |
7.347 |