Vibrational Frequencies calculated at PBEPBE/STO-3G
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' |
2376 |
2171 |
156.42 |
78.16 |
0.35 |
0.51 |
2 |
A' |
937 |
856 |
38.95 |
8.61 |
0.74 |
0.85 |
3 |
A' |
569 |
520 |
52.21 |
11.91 |
0.33 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 1941.0 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 1773.3 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.481 |
|
|
|
2 |
Cl |
-0.331 |
|
|
|
3 |
H |
-0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.078 |
2.443 |
0.000 |
2.444 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.660 |
-0.247 |
0.000 |
y |
-0.247 |
-24.026 |
0.000 |
z |
0.000 |
0.000 |
-20.754 |
|
Traceless |
| x | y | z |
x |
-2.270 |
-0.247 |
0.000 |
y |
-0.247 |
-1.319 |
0.000 |
z |
0.000 |
0.000 |
3.589 |
|
Polar |
3z2-r2 | 7.177 |
x2-y2 | -0.634 |
xy | -0.247 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.644 |
-0.353 |
0.000 |
y |
-0.353 |
3.937 |
0.000 |
z |
0.000 |
0.000 |
1.576 |
<r2> (average value of r
2) Å
2
<r2> |
53.284 |
(<r2>)1/2 |
7.300 |