Vibrational Frequencies calculated at mPW1PW91/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1953 |
1849 |
394.21 |
234.15 |
0.47 |
0.64 |
2 |
A' |
773 |
731 |
43.50 |
27.68 |
0.75 |
0.86 |
3 |
A' |
382 |
362 |
55.20 |
25.46 |
0.44 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 1554.2 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 1471.2 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 mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.461 |
|
|
|
2 |
Br |
-0.308 |
|
|
|
3 |
H |
-0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.518 |
1.976 |
0.000 |
2.043 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.808 |
-1.421 |
0.000 |
y |
-1.421 |
-31.994 |
0.000 |
z |
0.000 |
0.000 |
-30.072 |
|
Traceless |
| x | y | z |
x |
-3.775 |
-1.421 |
0.000 |
y |
-1.421 |
0.446 |
0.000 |
z |
0.000 |
0.000 |
3.329 |
|
Polar |
3z2-r2 | 6.657 |
x2-y2 | -2.814 |
xy | -1.421 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.506 |
-0.356 |
0.000 |
y |
-0.356 |
9.485 |
0.000 |
z |
0.000 |
0.000 |
3.569 |
<r2> (average value of r
2) Å
2
<r2> |
80.619 |
(<r2>)1/2 |
8.979 |