Vibrational Frequencies calculated at B2PLYP/3-21G*
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' |
2112 |
2112 |
274.29 |
161.84 |
0.44 |
0.61 |
2 |
A' |
830 |
830 |
64.30 |
21.78 |
0.74 |
0.85 |
3 |
A' |
447 |
447 |
59.80 |
22.88 |
0.35 |
0.52 |
Unscaled Zero Point Vibrational Energy (zpe) 1694.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1694.4 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 B2PLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.373 |
|
|
|
2 |
Br |
-0.268 |
|
|
|
3 |
H |
-0.105 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.423 |
0.610 |
0.000 |
0.742 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.246 |
-1.380 |
-0.006 |
y |
-1.380 |
-31.720 |
-0.025 |
z |
-0.006 |
-0.025 |
-29.735 |
|
Traceless |
| x | y | z |
x |
-3.519 |
-1.380 |
-0.006 |
y |
-1.380 |
0.271 |
-0.025 |
z |
-0.006 |
-0.025 |
3.248 |
|
Polar |
3z2-r2 | 6.496 |
x2-y2 | -2.527 |
xy | -1.380 |
xz | -0.006 |
yz | -0.025 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.729 |
-0.414 |
-0.001 |
y |
-0.414 |
8.411 |
0.000 |
z |
-0.001 |
0.000 |
4.198 |
<r2> (average value of r
2) Å
2
<r2> |
74.399 |
(<r2>)1/2 |
8.626 |