Vibrational Frequencies calculated at B3LYP/6-31G
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' |
1923 |
1850 |
395.22 |
228.14 |
0.48 |
0.65 |
2 |
A' |
760 |
731 |
39.33 |
26.73 |
0.75 |
0.86 |
3 |
A' |
369 |
355 |
50.50 |
26.24 |
0.44 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 1525.7 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 1467.7 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.448 |
|
|
|
2 |
Br |
-0.295 |
|
|
|
3 |
H |
-0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.452 |
1.968 |
0.000 |
2.019 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.893 |
-1.292 |
0.000 |
y |
-1.292 |
-31.837 |
0.000 |
z |
0.000 |
0.000 |
-30.117 |
|
Traceless |
| x | y | z |
x |
-3.916 |
-1.292 |
0.000 |
y |
-1.292 |
0.668 |
0.000 |
z |
0.000 |
0.000 |
3.248 |
|
Polar |
3z2-r2 | 6.496 |
x2-y2 | -3.056 |
xy | -1.292 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.488 |
-0.356 |
0.000 |
y |
-0.356 |
9.672 |
0.000 |
z |
0.000 |
0.000 |
3.513 |
<r2> (average value of r
2) Å
2
<r2> |
81.657 |
(<r2>)1/2 |
9.036 |