Vibrational Frequencies calculated at PBEPBEultrafine/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 |
A' |
1952 |
1925 |
323.16 |
189.21 |
0.47 |
0.64 |
2 |
A' |
785 |
774 |
48.59 |
22.73 |
0.75 |
0.86 |
3 |
A' |
500 |
494 |
91.24 |
23.51 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 1618.4 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 1596.2 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 PBEPBEultrafine/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.328 |
|
|
|
2 |
Cl |
-0.235 |
|
|
|
3 |
H |
-0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.396 |
1.179 |
0.000 |
1.243 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.339 |
-1.054 |
0.000 |
y |
-1.054 |
-26.902 |
0.000 |
z |
0.000 |
0.000 |
-24.150 |
|
Traceless |
| x | y | z |
x |
-2.814 |
-1.054 |
0.000 |
y |
-1.054 |
-0.657 |
0.000 |
z |
0.000 |
0.000 |
3.471 |
|
Polar |
3z2-r2 | 6.941 |
x2-y2 | -1.438 |
xy | -1.054 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.696 |
-0.303 |
0.000 |
y |
-0.303 |
7.362 |
0.000 |
z |
0.000 |
0.000 |
3.836 |
<r2> (average value of r
2) Å
2
<r2> |
54.697 |
(<r2>)1/2 |
7.396 |