Vibrational Frequencies calculated at mPW1PW91/6-311G**
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 |
2289 |
2190 |
61.97 |
|
|
|
2 |
A1 |
955 |
914 |
126.23 |
|
|
|
3 |
A1 |
522 |
500 |
53.23 |
|
|
|
4 |
A1 |
192 |
184 |
4.21 |
|
|
|
5 |
A2 |
721 |
690 |
0.00 |
|
|
|
6 |
B1 |
2306 |
2207 |
80.90 |
|
|
|
7 |
B1 |
598 |
572 |
45.31 |
|
|
|
8 |
B2 |
885 |
847 |
277.97 |
|
|
|
9 |
B2 |
582 |
556 |
153.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4525.3 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 4329.3 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.687 |
|
|
|
2 |
H |
-0.069 |
|
|
|
3 |
H |
-0.069 |
|
|
|
4 |
Cl |
-0.275 |
|
|
|
5 |
Cl |
-0.275 |
|
|
|
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 |
1.715 |
1.715 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.448 |
0.000 |
0.000 |
y |
0.000 |
-43.129 |
0.000 |
z |
0.000 |
0.000 |
-38.307 |
|
Traceless |
| x | y | z |
x |
1.269 |
0.000 |
0.000 |
y |
0.000 |
-4.251 |
0.000 |
z |
0.000 |
0.000 |
2.982 |
|
Polar |
3z2-r2 | 5.963 |
x2-y2 | 3.680 |
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 |
4.957 |
0.000 |
0.000 |
y |
0.000 |
7.556 |
0.000 |
z |
0.000 |
0.000 |
5.887 |
<r2> (average value of r
2) Å
2
<r2> |
143.182 |
(<r2>)1/2 |
11.966 |