Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
2035 |
1949 |
271.44 |
159.71 |
0.44 |
0.62 |
2 |
A' |
816 |
782 |
47.15 |
10.44 |
0.74 |
0.85 |
3 |
A' |
528 |
506 |
101.97 |
16.81 |
0.35 |
0.52 |
Unscaled Zero Point Vibrational Energy (zpe) 1689.8 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 1618.3 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.172 |
|
|
|
2 |
Cl |
-0.168 |
|
|
|
3 |
H |
-0.005 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.340 |
0.979 |
0.000 |
1.036 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.959 |
-1.034 |
0.000 |
y |
-1.034 |
-26.251 |
0.000 |
z |
0.000 |
0.000 |
-23.987 |
|
Traceless |
| x | y | z |
x |
-2.840 |
-1.034 |
0.000 |
y |
-1.034 |
-0.278 |
0.000 |
z |
0.000 |
0.000 |
3.118 |
|
Polar |
3z2-r2 | 6.235 |
x2-y2 | -1.708 |
xy | -1.034 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.126 |
-0.220 |
0.000 |
y |
-0.220 |
7.332 |
0.000 |
z |
0.000 |
0.000 |
4.432 |
<r2> (average value of r
2) Å
2
<r2> |
53.285 |
(<r2>)1/2 |
7.300 |