Vibrational Frequencies calculated at PBE1PBE/daug-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' |
2017 |
2017 |
275.60 |
223.15 |
0.35 |
0.52 |
2 |
A' |
806 |
806 |
44.43 |
7.28 |
0.22 |
0.37 |
3 |
A' |
521 |
521 |
101.18 |
16.57 |
0.28 |
0.43 |
Unscaled Zero Point Vibrational Energy (zpe) 1671.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1671.4 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 PBE1PBE/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.430 |
|
|
|
2 |
Cl |
-0.228 |
|
|
|
3 |
H |
-0.203 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.280 |
1.021 |
0.000 |
1.059 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.462 |
-0.965 |
0.000 |
y |
-0.965 |
-26.758 |
0.000 |
z |
0.000 |
0.000 |
-24.367 |
|
Traceless |
| x | y | z |
x |
-2.900 |
-0.965 |
0.000 |
y |
-0.965 |
-0.343 |
0.000 |
z |
0.000 |
0.000 |
3.243 |
|
Polar |
3z2-r2 | 6.487 |
x2-y2 | -1.705 |
xy | -0.965 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.624 |
-0.125 |
0.000 |
y |
-0.125 |
8.556 |
0.000 |
z |
0.000 |
0.000 |
5.756 |
<r2> (average value of r
2) Å
2
<r2> |
53.844 |
(<r2>)1/2 |
7.338 |