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 |
2186 |
2166 |
41.43 |
|
|
|
2 |
A1 |
886 |
878 |
161.36 |
|
|
|
3 |
A1 |
836 |
828 |
69.09 |
|
|
|
4 |
A1 |
411 |
407 |
9.23 |
|
|
|
5 |
A1 |
275 |
272 |
8.31 |
|
|
|
6 |
A2 |
185 |
183 |
0.00 |
|
|
|
7 |
E |
2212 |
2192 |
64.67 |
|
|
|
7 |
E |
2212 |
2192 |
64.68 |
|
|
|
8 |
E |
903 |
895 |
49.71 |
|
|
|
8 |
E |
903 |
895 |
49.71 |
|
|
|
9 |
E |
695 |
688 |
58.27 |
|
|
|
9 |
E |
695 |
688 |
58.24 |
|
|
|
10 |
E |
575 |
570 |
96.96 |
|
|
|
10 |
E |
575 |
570 |
97.01 |
|
|
|
11 |
E |
266 |
264 |
0.41 |
|
|
|
11 |
E |
266 |
264 |
0.42 |
|
|
|
12 |
E |
154 |
153 |
0.00 |
|
|
|
12 |
E |
154 |
153 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7194.4 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 7128.9 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 |
0.625 |
|
|
|
2 |
C |
-0.619 |
|
|
|
3 |
H |
-0.059 |
|
|
|
4 |
H |
-0.059 |
|
|
|
5 |
H |
-0.059 |
|
|
|
6 |
Cl |
0.057 |
|
|
|
7 |
Cl |
0.057 |
|
|
|
8 |
Cl |
0.057 |
|
|
|
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 |
1.818 |
1.818 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-59.686 |
0.000 |
0.000 |
y |
0.000 |
-59.686 |
0.000 |
z |
0.000 |
0.000 |
-56.801 |
|
Traceless |
| x | y | z |
x |
-1.442 |
0.000 |
0.000 |
y |
0.000 |
-1.442 |
0.000 |
z |
0.000 |
0.000 |
2.885 |
|
Polar |
3z2-r2 | 5.769 |
x2-y2 | 0.000 |
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 |
10.976 |
0.000 |
0.000 |
y |
0.000 |
10.976 |
-0.000 |
z |
0.000 |
-0.000 |
9.791 |
<r2> (average value of r
2) Å
2
<r2> |
278.221 |
(<r2>)1/2 |
16.680 |