Vibrational Frequencies calculated at LSDA/aug-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 |
A1 |
2196 |
2175 |
45.63 |
|
|
|
2 |
A1 |
892 |
884 |
76.99 |
|
|
|
3 |
A1 |
522 |
517 |
37.21 |
|
|
|
4 |
A1 |
176 |
175 |
2.27 |
|
|
|
5 |
A2 |
666 |
660 |
0.00 |
|
|
|
6 |
B1 |
2217 |
2196 |
54.46 |
|
|
|
7 |
B1 |
564 |
558 |
23.92 |
|
|
|
8 |
B2 |
813 |
806 |
181.29 |
|
|
|
9 |
B2 |
583 |
578 |
117.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4314.4 cm
-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 4273.8 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 LSDA/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.785 |
|
|
|
2 |
H |
-0.136 |
|
|
|
3 |
H |
-0.136 |
|
|
|
4 |
Cl |
-0.256 |
|
|
|
5 |
Cl |
-0.256 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.217 |
1.217 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.184 |
0.000 |
0.000 |
y |
0.000 |
-41.046 |
0.000 |
z |
0.000 |
0.000 |
-37.955 |
|
Traceless |
| x | y | z |
x |
0.317 |
0.000 |
0.000 |
y |
0.000 |
-2.477 |
0.000 |
z |
0.000 |
0.000 |
2.160 |
|
Polar |
3z2-r2 | 4.320 |
x2-y2 | 1.863 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.215 |
0.000 |
0.000 |
y |
0.000 |
9.883 |
0.000 |
z |
0.000 |
0.000 |
8.134 |
<r2> (average value of r
2) Å
2
<r2> |
141.384 |
(<r2>)1/2 |
11.890 |