Vibrational Frequencies calculated at B3PW91/STO-3G
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' |
2469 |
2185 |
144.66 |
80.31 |
0.34 |
0.51 |
2 |
A' |
971 |
860 |
45.92 |
8.69 |
0.75 |
0.85 |
3 |
A' |
582 |
515 |
60.58 |
11.04 |
0.33 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2010.8 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 1779.6 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 B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.517 |
|
|
|
2 |
Cl |
-0.361 |
|
|
|
3 |
H |
-0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.133 |
2.649 |
0.000 |
2.652 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.673 |
-0.325 |
0.000 |
y |
-0.325 |
-24.220 |
0.000 |
z |
0.000 |
0.000 |
-20.685 |
|
Traceless |
| x | y | z |
x |
-2.221 |
-0.325 |
0.000 |
y |
-0.325 |
-1.541 |
0.000 |
z |
0.000 |
0.000 |
3.761 |
|
Polar |
3z2-r2 | 7.523 |
x2-y2 | -0.453 |
xy | -0.325 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.609 |
-0.366 |
0.000 |
y |
-0.366 |
3.787 |
0.000 |
z |
0.000 |
0.000 |
1.607 |
<r2> (average value of r
2) Å
2
<r2> |
52.939 |
(<r2>)1/2 |
7.276 |