Vibrational Frequencies calculated at BLYP/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 |
A' |
1945 |
1937 |
290.06 |
231.75 |
0.42 |
0.59 |
2 |
A' |
740 |
737 |
41.30 |
30.52 |
0.73 |
0.85 |
3 |
A' |
367 |
365 |
57.14 |
25.51 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 1525.4 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 1519.4 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 BLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.379 |
|
|
|
2 |
Br |
-0.248 |
|
|
|
3 |
H |
-0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.150 |
1.353 |
0.000 |
1.361 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.933 |
-0.780 |
0.000 |
y |
-0.780 |
-31.106 |
0.000 |
z |
0.000 |
0.000 |
-30.272 |
|
Traceless |
| x | y | z |
x |
-4.244 |
-0.780 |
0.000 |
y |
-0.780 |
1.497 |
0.000 |
z |
0.000 |
0.000 |
2.747 |
|
Polar |
3z2-r2 | 5.494 |
x2-y2 | -3.827 |
xy | -0.780 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.835 |
-0.281 |
0.000 |
y |
-0.281 |
9.950 |
0.000 |
z |
0.000 |
0.000 |
4.082 |
<r2> (average value of r
2) Å
2
<r2> |
78.642 |
(<r2>)1/2 |
8.868 |