Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2227 |
2141 |
54.92 |
|
|
|
2 |
A1 |
901 |
867 |
272.21 |
|
|
|
3 |
A1 |
422 |
406 |
39.36 |
|
|
|
4 |
E |
2248 |
2162 |
73.94 |
|
|
|
4 |
E |
2248 |
2162 |
73.97 |
|
|
|
5 |
E |
929 |
894 |
45.38 |
|
|
|
5 |
E |
929 |
894 |
45.39 |
|
|
|
6 |
E |
617 |
593 |
12.63 |
|
|
|
6 |
E |
617 |
593 |
12.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5569.1 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 5355.3 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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-0.186 |
|
|
|
2 |
Br |
-0.333 |
|
|
|
3 |
H |
0.173 |
|
|
|
4 |
H |
0.173 |
|
|
|
5 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.529 |
1.529 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.916 |
0.000 |
0.000 |
y |
0.000 |
-33.916 |
0.000 |
z |
0.000 |
0.000 |
-30.975 |
|
Traceless |
| x | y | z |
x |
-1.471 |
0.000 |
0.000 |
y |
0.000 |
-1.471 |
0.000 |
z |
0.000 |
0.000 |
2.941 |
|
Polar |
3z2-r2 | 5.882 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.608 |
0.000 |
0.000 |
y |
0.000 |
6.607 |
0.000 |
z |
0.000 |
0.000 |
9.171 |
<r2> (average value of r
2) Å
2
<r2> |
89.098 |
(<r2>)1/2 |
9.439 |