Vibrational Frequencies calculated at B97D3/6-31G*
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' |
1959 |
1920 |
336.90 |
172.56 |
0.48 |
0.65 |
2 |
A' |
774 |
759 |
46.47 |
17.16 |
0.75 |
0.86 |
3 |
A' |
398 |
391 |
56.82 |
23.85 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 1565.3 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 1534.7 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.323 |
|
|
|
2 |
Br |
-0.229 |
|
|
|
3 |
H |
-0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.341 |
0.881 |
0.000 |
0.945 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.930 |
-1.166 |
0.000 |
y |
-1.166 |
-30.894 |
0.000 |
z |
0.000 |
0.000 |
-29.660 |
|
Traceless |
| x | y | z |
x |
-3.653 |
-1.166 |
0.000 |
y |
-1.166 |
0.901 |
0.000 |
z |
0.000 |
0.000 |
2.753 |
|
Polar |
3z2-r2 | 5.506 |
x2-y2 | -3.036 |
xy | -1.166 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.366 |
-0.289 |
0.000 |
y |
-0.289 |
9.280 |
0.000 |
z |
0.000 |
0.000 |
4.511 |
<r2> (average value of r
2) Å
2
<r2> |
76.477 |
(<r2>)1/2 |
8.745 |