Vibrational Frequencies calculated at HF/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' |
2165 |
1967 |
275.90 |
193.85 |
0.41 |
0.58 |
2 |
A' |
844 |
767 |
59.73 |
3.83 |
0.16 |
0.27 |
3 |
A' |
410 |
373 |
93.17 |
16.23 |
0.24 |
0.39 |
Unscaled Zero Point Vibrational Energy (zpe) 1709.7 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 1553.5 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.367 |
|
|
|
2 |
Br |
-0.287 |
|
|
|
3 |
H |
-0.080 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.440 |
1.389 |
0.000 |
1.457 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.914 |
-1.566 |
0.000 |
y |
-1.566 |
-31.771 |
0.000 |
z |
0.000 |
0.000 |
-30.426 |
|
Traceless |
| x | y | z |
x |
-3.816 |
-1.566 |
0.000 |
y |
-1.566 |
0.899 |
0.000 |
z |
0.000 |
0.000 |
2.917 |
|
Polar |
3z2-r2 | 5.833 |
x2-y2 | -3.143 |
xy | -1.566 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.820 |
-0.128 |
0.000 |
y |
-0.128 |
9.883 |
0.000 |
z |
0.000 |
0.000 |
6.251 |
<r2> (average value of r
2) Å
2
<r2> |
76.419 |
(<r2>)1/2 |
8.742 |