Vibrational Frequencies calculated at BLYP/cc-pVTZ
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' |
1927 |
1921 |
288.17 |
209.61 |
0.38 |
0.55 |
2 |
A' |
777 |
774 |
40.09 |
18.40 |
0.69 |
0.81 |
3 |
A' |
478 |
477 |
86.30 |
20.80 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 1591.0 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 1586.2 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.282 |
|
|
|
2 |
Cl |
-0.215 |
|
|
|
3 |
H |
-0.067 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.120 |
1.130 |
0.000 |
1.136 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.727 |
-0.662 |
0.000 |
y |
-0.662 |
-26.553 |
0.000 |
z |
0.000 |
0.000 |
-24.435 |
|
Traceless |
| x | y | z |
x |
-3.233 |
-0.662 |
0.000 |
y |
-0.662 |
0.027 |
0.000 |
z |
0.000 |
0.000 |
3.205 |
|
Polar |
3z2-r2 | 6.410 |
x2-y2 | -2.173 |
xy | -0.662 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.934 |
-0.262 |
0.000 |
y |
-0.262 |
8.124 |
0.000 |
z |
0.000 |
0.000 |
4.704 |
<r2> (average value of r
2) Å
2
<r2> |
55.218 |
(<r2>)1/2 |
7.431 |