Vibrational Frequencies calculated at PBEPBE/6-31+G**
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' |
1954 |
1932 |
334.27 |
230.98 |
0.49 |
0.65 |
2 |
A' |
784 |
775 |
51.20 |
20.52 |
0.71 |
0.83 |
3 |
A' |
494 |
488 |
97.35 |
24.77 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 1615.9 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 1597.4 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.276 |
|
|
|
2 |
Cl |
-0.176 |
|
|
|
3 |
H |
-0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.336 |
1.290 |
0.000 |
1.333 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.879 |
-0.969 |
0.000 |
y |
-0.969 |
-27.330 |
0.000 |
z |
0.000 |
0.000 |
-24.396 |
|
Traceless |
| x | y | z |
x |
-3.016 |
-0.969 |
0.000 |
y |
-0.969 |
-0.693 |
0.000 |
z |
0.000 |
0.000 |
3.709 |
|
Polar |
3z2-r2 | 7.418 |
x2-y2 | -1.549 |
xy | -0.969 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.552 |
-0.235 |
0.000 |
y |
-0.235 |
8.079 |
0.000 |
z |
0.000 |
0.000 |
4.076 |
<r2> (average value of r
2) Å
2
<r2> |
55.023 |
(<r2>)1/2 |
7.418 |