Vibrational Frequencies calculated at PBE1PBE/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 |
A1 |
2254 |
2167 |
59.71 |
|
|
|
2 |
A1 |
929 |
893 |
105.92 |
|
|
|
3 |
A1 |
523 |
503 |
48.82 |
|
|
|
4 |
A1 |
182 |
175 |
3.32 |
|
|
|
5 |
A2 |
694 |
667 |
0.00 |
|
|
|
6 |
B1 |
2274 |
2186 |
83.31 |
|
|
|
7 |
B1 |
581 |
558 |
36.80 |
|
|
|
8 |
B2 |
857 |
824 |
234.50 |
|
|
|
9 |
B2 |
584 |
562 |
134.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4439.0 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 4268.1 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.432 |
|
|
|
2 |
H |
-0.012 |
|
|
|
3 |
H |
-0.012 |
|
|
|
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 |
1.509 |
1.509 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.879 |
0.000 |
0.000 |
y |
0.000 |
-41.467 |
0.000 |
z |
0.000 |
0.000 |
-37.531 |
|
Traceless |
| x | y | z |
x |
0.620 |
0.000 |
0.000 |
y |
0.000 |
-3.262 |
0.000 |
z |
0.000 |
0.000 |
2.641 |
|
Polar |
3z2-r2 | 5.283 |
x2-y2 | 2.588 |
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 |
4.912 |
0.000 |
0.000 |
y |
0.000 |
7.500 |
0.000 |
z |
0.000 |
0.000 |
5.906 |
<r2> (average value of r
2) Å
2
<r2> |
144.536 |
(<r2>)1/2 |
12.022 |