Vibrational Frequencies calculated at B3LYP/TZVP
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' |
2015 |
1946 |
284.64 |
230.53 |
0.42 |
0.59 |
2 |
A' |
771 |
745 |
47.06 |
26.06 |
0.73 |
0.84 |
3 |
A' |
389 |
376 |
70.37 |
22.77 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 1588.0 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 1533.1 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.364 |
|
|
|
2 |
Br |
-0.251 |
|
|
|
3 |
H |
-0.114 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.215 |
1.390 |
0.000 |
1.407 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.712 |
-0.948 |
0.000 |
y |
-0.948 |
-31.057 |
0.000 |
z |
0.000 |
0.000 |
-30.191 |
|
Traceless |
| x | y | z |
x |
-4.088 |
-0.948 |
0.000 |
y |
-0.948 |
1.395 |
0.000 |
z |
0.000 |
0.000 |
2.693 |
|
Polar |
3z2-r2 | 5.386 |
x2-y2 | -3.655 |
xy | -0.948 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.828 |
-0.283 |
0.000 |
y |
-0.283 |
9.634 |
0.000 |
z |
0.000 |
0.000 |
4.355 |
<r2> (average value of r
2) Å
2
<r2> |
77.434 |
(<r2>)1/2 |
8.800 |