Vibrational Frequencies calculated at PBE1PBE/daug-cc-pVDZ
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' |
2009 |
2009 |
274.41 |
227.54 |
0.34 |
0.51 |
2 |
A' |
797 |
797 |
39.11 |
7.63 |
0.27 |
0.43 |
3 |
A' |
508 |
508 |
101.58 |
18.03 |
0.27 |
0.42 |
Unscaled Zero Point Vibrational Energy (zpe) 1656.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1656.9 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.096 |
|
|
|
2 |
Cl |
-0.232 |
|
|
|
3 |
H |
0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.280 |
1.207 |
0.000 |
1.239 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.626 |
-0.934 |
0.000 |
y |
-0.934 |
-26.624 |
0.000 |
z |
0.000 |
0.000 |
-24.490 |
|
Traceless |
| x | y | z |
x |
-3.069 |
-0.934 |
0.000 |
y |
-0.934 |
-0.066 |
0.000 |
z |
0.000 |
0.000 |
3.135 |
|
Polar |
3z2-r2 | 6.269 |
x2-y2 | -2.002 |
xy | -0.934 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.672 |
-0.137 |
0.000 |
y |
-0.137 |
8.674 |
0.000 |
z |
0.000 |
0.000 |
5.738 |
<r2> (average value of r
2) Å
2
<r2> |
54.821 |
(<r2>)1/2 |
7.404 |