Vibrational Frequencies calculated at PBEPBEultrafine/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' |
1926 |
1926 |
272.16 |
232.58 |
0.35 |
0.52 |
2 |
A' |
764 |
764 |
33.14 |
8.85 |
0.31 |
0.47 |
3 |
A' |
488 |
488 |
86.61 |
21.24 |
0.26 |
0.41 |
Unscaled Zero Point Vibrational Energy (zpe) 1588.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1588.6 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 PBEPBEultrafine/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-0.044 |
|
|
|
2 |
Cl |
-0.169 |
|
|
|
3 |
H |
0.213 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.194 |
1.143 |
0.000 |
1.160 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.774 |
-0.760 |
0.000 |
y |
-0.760 |
-26.559 |
0.000 |
z |
0.000 |
0.000 |
-24.685 |
|
Traceless |
| x | y | z |
x |
-3.152 |
-0.760 |
0.000 |
y |
-0.760 |
0.171 |
0.000 |
z |
0.000 |
0.000 |
2.981 |
|
Polar |
3z2-r2 | 5.962 |
x2-y2 | -2.215 |
xy | -0.760 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.975 |
-0.132 |
0.000 |
y |
-0.132 |
9.139 |
0.000 |
z |
0.000 |
0.000 |
5.849 |
<r2> (average value of r
2) Å
2
<r2> |
55.560 |
(<r2>)1/2 |
7.454 |