Vibrational Frequencies calculated at B2PLYP/6-31+G**
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' |
2093 |
1993 |
310.67 |
214.69 |
0.49 |
0.66 |
2 |
A' |
792 |
754 |
60.70 |
12.14 |
0.71 |
0.83 |
3 |
A' |
413 |
393 |
76.09 |
24.40 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 1648.8 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 1570.3 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.499 |
|
|
|
2 |
Br |
-0.352 |
|
|
|
3 |
H |
-0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.343 |
1.339 |
0.000 |
1.382 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.010 |
-1.238 |
-0.007 |
y |
-1.238 |
-31.678 |
-0.023 |
z |
-0.007 |
-0.023 |
-30.331 |
|
Traceless |
| x | y | z |
x |
-4.005 |
-1.238 |
-0.007 |
y |
-1.238 |
0.992 |
-0.023 |
z |
-0.007 |
-0.023 |
3.013 |
|
Polar |
3z2-r2 | 6.026 |
x2-y2 | -3.332 |
xy | -1.238 |
xz | -0.007 |
yz | -0.023 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.051 |
-0.240 |
0.002 |
y |
-0.240 |
9.814 |
0.001 |
z |
0.002 |
0.001 |
4.853 |
<r2> (average value of r
2) Å
2
<r2> |
76.476 |
(<r2>)1/2 |
8.745 |