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 |
A' |
2010 |
1942 |
319.72 |
238.90 |
0.43 |
0.60 |
2 |
A' |
825 |
797 |
54.72 |
35.05 |
0.73 |
0.84 |
3 |
A' |
486 |
469 |
114.38 |
21.81 |
0.45 |
0.62 |
Unscaled Zero Point Vibrational Energy (zpe) 1660.2 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1604.2 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 |
0.413 |
|
|
|
2 |
Cl |
-0.309 |
|
|
|
3 |
H |
-0.104 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.222 |
1.642 |
0.000 |
1.657 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.118 |
-0.852 |
0.000 |
y |
-0.852 |
-27.492 |
0.000 |
z |
0.000 |
0.000 |
-24.348 |
|
Traceless |
| x | y | z |
x |
-3.198 |
-0.852 |
0.000 |
y |
-0.852 |
-0.759 |
0.000 |
z |
0.000 |
0.000 |
3.957 |
|
Polar |
3z2-r2 | 7.914 |
x2-y2 | -1.626 |
xy | -0.852 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.205 |
-0.316 |
0.000 |
y |
-0.316 |
7.373 |
0.000 |
z |
0.000 |
0.000 |
3.649 |
<r2> (average value of r
2) Å
2
<r2> |
55.002 |
(<r2>)1/2 |
7.416 |