Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
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' |
2014 |
1948 |
259.27 |
209.37 |
0.36 |
0.53 |
2 |
A' |
769 |
744 |
40.91 |
5.50 |
0.16 |
0.27 |
3 |
A' |
391 |
378 |
65.37 |
21.01 |
0.21 |
0.35 |
Unscaled Zero Point Vibrational Energy (zpe) 1586.7 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1535.2 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.366 |
|
|
|
2 |
Br |
-0.217 |
|
|
|
3 |
H |
-0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.212 |
1.181 |
0.000 |
1.200 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.580 |
-0.952 |
0.000 |
y |
-0.952 |
-31.211 |
0.000 |
z |
0.000 |
0.000 |
-30.462 |
|
Traceless |
| x | y | z |
x |
-3.744 |
-0.952 |
0.000 |
y |
-0.952 |
1.311 |
0.000 |
z |
0.000 |
0.000 |
2.433 |
|
Polar |
3z2-r2 | 4.866 |
x2-y2 | -3.369 |
xy | -0.952 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.469 |
-0.101 |
0.000 |
y |
-0.101 |
10.986 |
0.000 |
z |
0.000 |
0.000 |
6.587 |
<r2> (average value of r
2) Å
2
<r2> |
76.988 |
(<r2>)1/2 |
8.774 |