Vibrational Frequencies calculated at B3LYPultrafine/6-311G*
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 |
2253 |
2177 |
61.66 |
|
|
|
2 |
A1 |
948 |
916 |
390.17 |
|
|
|
3 |
A1 |
411 |
397 |
42.55 |
|
|
|
4 |
E |
2267 |
2190 |
105.84 |
|
|
|
4 |
E |
2267 |
2190 |
105.85 |
|
|
|
5 |
E |
956 |
924 |
68.13 |
|
|
|
5 |
E |
956 |
924 |
68.13 |
|
|
|
6 |
E |
633 |
611 |
20.90 |
|
|
|
6 |
E |
633 |
611 |
20.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5661.0 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5470.2 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 B3LYPultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.434 |
|
|
|
2 |
Br |
-0.275 |
|
|
|
3 |
H |
-0.053 |
|
|
|
4 |
H |
-0.053 |
|
|
|
5 |
H |
-0.053 |
|
|
|
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 |
-1.669 |
1.669 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.084 |
0.000 |
0.000 |
y |
0.000 |
-34.084 |
0.000 |
z |
0.000 |
0.000 |
-31.217 |
|
Traceless |
| x | y | z |
x |
-1.433 |
0.000 |
0.000 |
y |
0.000 |
-1.433 |
0.000 |
z |
0.000 |
0.000 |
2.867 |
|
Polar |
3z2-r2 | 5.734 |
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 |
4.895 |
0.000 |
0.000 |
y |
0.000 |
4.895 |
0.000 |
z |
0.000 |
0.000 |
7.500 |
<r2> (average value of r
2) Å
2
<r2> |
89.222 |
(<r2>)1/2 |
9.446 |