Vibrational Frequencies calculated at B3LYP/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 |
2258 |
2183 |
52.50 |
277.55 |
0.02 |
0.03 |
2 |
A1 |
959 |
927 |
307.85 |
19.37 |
0.66 |
0.79 |
3 |
A1 |
521 |
504 |
77.02 |
10.52 |
0.32 |
0.49 |
4 |
E |
2273 |
2197 |
105.07 |
87.60 |
0.75 |
0.86 |
4 |
E |
2273 |
2197 |
105.09 |
87.61 |
0.75 |
0.86 |
5 |
E |
958 |
926 |
70.84 |
23.22 |
0.75 |
0.86 |
5 |
E |
958 |
926 |
70.84 |
23.22 |
0.75 |
0.86 |
6 |
E |
664 |
642 |
29.47 |
17.97 |
0.75 |
0.86 |
6 |
E |
664 |
642 |
29.47 |
17.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5763.7 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 5572.3 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.650 |
|
|
|
2 |
Cl |
-0.325 |
|
|
|
3 |
H |
-0.108 |
|
|
|
4 |
H |
-0.108 |
|
|
|
5 |
H |
-0.108 |
|
|
|
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 |
-1.933 |
1.933 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.264 |
0.000 |
0.000 |
y |
0.000 |
-28.264 |
0.000 |
z |
0.000 |
0.000 |
-27.833 |
|
Traceless |
| x | y | z |
x |
-0.216 |
0.000 |
0.000 |
y |
0.000 |
-0.216 |
0.000 |
z |
0.000 |
0.000 |
0.431 |
|
Polar |
3z2-r2 | 0.862 |
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 |
4.473 |
0.000 |
0.000 |
y |
0.000 |
4.473 |
0.000 |
z |
0.000 |
0.000 |
6.042 |
<r2> (average value of r
2) Å
2
<r2> |
63.805 |
(<r2>)1/2 |
7.988 |