Vibrational Frequencies calculated at PBEPBE/6-311G**
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 |
2204 |
2184 |
58.46 |
|
|
|
2 |
A1 |
915 |
906 |
111.76 |
|
|
|
3 |
A1 |
499 |
495 |
47.42 |
|
|
|
4 |
A1 |
183 |
181 |
3.47 |
|
|
|
5 |
A2 |
687 |
681 |
0.00 |
|
|
|
6 |
B1 |
2224 |
2204 |
78.61 |
|
|
|
7 |
B1 |
571 |
566 |
37.03 |
|
|
|
8 |
B2 |
845 |
837 |
250.13 |
|
|
|
9 |
B2 |
557 |
552 |
143.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4342.5 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 4302.9 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.601 |
|
|
|
2 |
H |
-0.048 |
|
|
|
3 |
H |
-0.048 |
|
|
|
4 |
Cl |
-0.253 |
|
|
|
5 |
Cl |
-0.253 |
|
|
|
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 |
1.656 |
1.656 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.716 |
0.000 |
0.000 |
y |
0.000 |
-43.179 |
0.000 |
z |
0.000 |
0.000 |
-38.520 |
|
Traceless |
| x | y | z |
x |
1.133 |
0.000 |
0.000 |
y |
0.000 |
-4.061 |
0.000 |
z |
0.000 |
0.000 |
2.928 |
|
Polar |
3z2-r2 | 5.856 |
x2-y2 | 3.463 |
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 |
5.216 |
0.000 |
0.000 |
y |
0.000 |
8.116 |
0.000 |
z |
0.000 |
0.000 |
6.216 |
<r2> (average value of r
2) Å
2
<r2> |
145.532 |
(<r2>)1/2 |
12.064 |