Vibrational Frequencies calculated at PBE1PBE/6-31G*
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 |
2286 |
2173 |
68.79 |
216.75 |
0.01 |
0.03 |
2 |
A1 |
956 |
909 |
298.54 |
18.05 |
0.72 |
0.84 |
3 |
A1 |
555 |
527 |
70.66 |
10.34 |
0.31 |
0.47 |
4 |
E |
2303 |
2188 |
141.38 |
72.56 |
0.75 |
0.86 |
4 |
E |
2303 |
2188 |
141.40 |
72.56 |
0.75 |
0.86 |
5 |
E |
946 |
899 |
66.06 |
22.27 |
0.75 |
0.86 |
5 |
E |
946 |
899 |
66.07 |
22.27 |
0.75 |
0.86 |
6 |
E |
661 |
628 |
29.47 |
13.55 |
0.75 |
0.86 |
6 |
E |
661 |
628 |
29.47 |
13.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5808.3 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 5519.6 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.408 |
|
|
|
2 |
Cl |
-0.275 |
|
|
|
3 |
H |
-0.044 |
|
|
|
4 |
H |
-0.044 |
|
|
|
5 |
H |
-0.044 |
|
|
|
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 |
-1.769 |
1.769 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.661 |
0.000 |
0.000 |
y |
0.000 |
-27.661 |
0.000 |
z |
0.000 |
0.000 |
-27.135 |
|
Traceless |
| x | y | z |
x |
-0.263 |
0.000 |
0.000 |
y |
0.000 |
-0.263 |
0.000 |
z |
0.000 |
0.000 |
0.526 |
|
Polar |
3z2-r2 | 1.053 |
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 |
3.919 |
0.000 |
0.000 |
y |
0.000 |
3.919 |
0.000 |
z |
0.000 |
0.000 |
5.529 |
<r2> (average value of r
2) Å
2
<r2> |
62.874 |
(<r2>)1/2 |
7.929 |