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 |
A' |
2022 |
1955 |
290.44 |
235.40 |
0.41 |
0.58 |
2 |
A' |
773 |
747 |
48.40 |
28.61 |
0.73 |
0.85 |
3 |
A' |
386 |
373 |
68.68 |
22.83 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 1590.4 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 1537.6 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.414 |
|
|
|
2 |
Br |
-0.273 |
|
|
|
3 |
H |
-0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.223 |
1.445 |
0.000 |
1.462 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.793 |
-0.960 |
0.000 |
y |
-0.960 |
-31.164 |
0.000 |
z |
0.000 |
0.000 |
-30.107 |
|
Traceless |
| x | y | z |
x |
-4.157 |
-0.960 |
0.000 |
y |
-0.960 |
1.286 |
0.000 |
z |
0.000 |
0.000 |
2.872 |
|
Polar |
3z2-r2 | 5.744 |
x2-y2 | -3.629 |
xy | -0.960 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.678 |
-0.301 |
0.000 |
y |
-0.301 |
9.470 |
0.000 |
z |
0.000 |
0.000 |
4.094 |
<r2> (average value of r
2) Å
2
<r2> |
77.289 |
(<r2>)1/2 |
8.791 |