Vibrational Frequencies calculated at B3LYP/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' |
2021 |
1941 |
340.15 |
189.29 |
0.47 |
0.64 |
2 |
A' |
814 |
782 |
56.53 |
21.42 |
0.75 |
0.86 |
3 |
A' |
502 |
483 |
105.21 |
21.67 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1668.5 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 1603.1 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 B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.391 |
|
|
|
2 |
Cl |
-0.271 |
|
|
|
3 |
H |
-0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.389 |
1.411 |
0.000 |
1.463 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.392 |
-1.078 |
0.000 |
y |
-1.078 |
-27.015 |
0.000 |
z |
0.000 |
0.000 |
-24.012 |
|
Traceless |
| x | y | z |
x |
-2.878 |
-1.078 |
0.000 |
y |
-1.078 |
-0.813 |
0.000 |
z |
0.000 |
0.000 |
3.691 |
|
Polar |
3z2-r2 | 7.382 |
x2-y2 | -1.377 |
xy | -1.078 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.560 |
-0.333 |
0.000 |
y |
-0.333 |
7.109 |
0.000 |
z |
0.000 |
0.000 |
3.795 |
<r2> (average value of r
2) Å
2
<r2> |
54.623 |
(<r2>)1/2 |
7.391 |