Vibrational Frequencies calculated at BLYP/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 |
A1 |
2198 |
2192 |
62.62 |
|
|
|
2 |
A1 |
928 |
925 |
100.89 |
|
|
|
3 |
A1 |
489 |
488 |
39.18 |
|
|
|
4 |
A1 |
176 |
175 |
2.25 |
|
|
|
5 |
A2 |
687 |
685 |
0.00 |
|
|
|
6 |
B1 |
2218 |
2211 |
87.22 |
|
|
|
7 |
B1 |
575 |
573 |
29.83 |
|
|
|
8 |
B2 |
848 |
845 |
217.70 |
|
|
|
9 |
B2 |
545 |
544 |
128.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4331.7 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 4318.7 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.456 |
|
|
|
2 |
H |
-0.024 |
|
|
|
3 |
H |
-0.024 |
|
|
|
4 |
Cl |
-0.204 |
|
|
|
5 |
Cl |
-0.204 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.271 |
1.271 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.433 |
0.000 |
0.000 |
y |
0.000 |
-41.489 |
0.000 |
z |
0.000 |
0.000 |
-38.143 |
|
Traceless |
| x | y | z |
x |
0.383 |
0.000 |
0.000 |
y |
0.000 |
-2.701 |
0.000 |
z |
0.000 |
0.000 |
2.318 |
|
Polar |
3z2-r2 | 4.636 |
x2-y2 | 2.056 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.020 |
0.000 |
0.000 |
y |
0.000 |
8.957 |
0.000 |
z |
0.000 |
0.000 |
7.058 |
<r2> (average value of r
2) Å
2
<r2> |
146.600 |
(<r2>)1/2 |
12.108 |