Vibrational Frequencies calculated at B3LYP/cc-pVTZ
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' |
2002 |
1935 |
290.09 |
211.09 |
0.38 |
0.55 |
2 |
A' |
806 |
779 |
45.65 |
16.55 |
0.67 |
0.81 |
3 |
A' |
501 |
484 |
99.50 |
18.03 |
0.39 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 1654.3 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 1599.0 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 B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.283 |
|
|
|
2 |
Cl |
-0.224 |
|
|
|
3 |
H |
-0.059 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.192 |
1.158 |
0.000 |
1.174 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.620 |
-0.809 |
0.000 |
y |
-0.809 |
-26.640 |
0.000 |
z |
0.000 |
0.000 |
-24.288 |
|
Traceless |
| x | y | z |
x |
-3.156 |
-0.809 |
0.000 |
y |
-0.809 |
-0.186 |
0.000 |
z |
0.000 |
0.000 |
3.342 |
|
Polar |
3z2-r2 | 6.685 |
x2-y2 | -1.980 |
xy | -0.809 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.791 |
-0.265 |
0.000 |
y |
-0.265 |
7.800 |
0.000 |
z |
0.000 |
0.000 |
4.695 |
<r2> (average value of r
2) Å
2
<r2> |
54.427 |
(<r2>)1/2 |
7.377 |