Vibrational Frequencies calculated at HSEh1PBE/3-21G*
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' |
2070 |
1987 |
273.49 |
165.56 |
0.44 |
0.61 |
2 |
A' |
817 |
785 |
61.07 |
22.73 |
0.75 |
0.85 |
3 |
A' |
452 |
434 |
58.74 |
20.93 |
0.35 |
0.52 |
Unscaled Zero Point Vibrational Energy (zpe) 1669.6 cm
-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 1602.6 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 HSEh1PBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.339 |
|
|
|
2 |
Br |
-0.253 |
|
|
|
3 |
H |
-0.086 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.443 |
0.480 |
0.000 |
0.653 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.117 |
-1.409 |
0.000 |
y |
-1.409 |
-31.677 |
0.000 |
z |
0.000 |
0.000 |
-29.737 |
|
Traceless |
| x | y | z |
x |
-3.410 |
-1.409 |
0.000 |
y |
-1.409 |
0.250 |
0.000 |
z |
0.000 |
0.000 |
3.160 |
|
Polar |
3z2-r2 | 6.321 |
x2-y2 | -2.440 |
xy | -1.409 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.858 |
-0.394 |
0.000 |
y |
-0.394 |
8.465 |
0.000 |
z |
0.000 |
0.000 |
4.276 |
<r2> (average value of r
2) Å
2
<r2> |
74.015 |
(<r2>)1/2 |
8.603 |