Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
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' |
2019 |
1952 |
248.97 |
191.99 |
0.42 |
0.59 |
2 |
A' |
773 |
747 |
41.78 |
4.88 |
0.32 |
0.48 |
3 |
A' |
393 |
380 |
65.94 |
20.16 |
0.22 |
0.37 |
Unscaled Zero Point Vibrational Energy (zpe) 1592.2 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 1539.7 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 B3LYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.252 |
|
|
|
2 |
Br |
-0.192 |
|
|
|
3 |
H |
-0.060 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.210 |
1.144 |
0.000 |
1.164 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.604 |
-0.964 |
0.000 |
y |
-0.964 |
-31.163 |
0.000 |
z |
0.000 |
0.000 |
-30.435 |
|
Traceless |
| x | y | z |
x |
-3.805 |
-0.964 |
0.000 |
y |
-0.964 |
1.356 |
0.000 |
z |
0.000 |
0.000 |
2.449 |
|
Polar |
3z2-r2 | 4.898 |
x2-y2 | -3.441 |
xy | -0.964 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.192 |
-0.104 |
0.000 |
y |
-0.104 |
10.698 |
0.000 |
z |
0.000 |
0.000 |
6.232 |
<r2> (average value of r
2) Å
2
<r2> |
76.659 |
(<r2>)1/2 |
8.755 |