Vibrational Frequencies calculated at B3LYP/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 |
2237 |
2170 |
61.13 |
|
|
|
2 |
A1 |
939 |
910 |
111.97 |
|
|
|
3 |
A1 |
507 |
491 |
46.47 |
|
|
|
4 |
A1 |
180 |
175 |
3.14 |
|
|
|
5 |
A2 |
700 |
679 |
0.00 |
|
|
|
6 |
B1 |
2258 |
2190 |
88.41 |
|
|
|
7 |
B1 |
583 |
565 |
36.64 |
|
|
|
8 |
B2 |
867 |
841 |
243.02 |
|
|
|
9 |
B2 |
565 |
548 |
132.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4417.1 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 4284.6 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.478 |
|
|
|
2 |
H |
-0.034 |
|
|
|
3 |
H |
-0.034 |
|
|
|
4 |
Cl |
-0.205 |
|
|
|
5 |
Cl |
-0.205 |
|
|
|
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 |
1.518 |
1.518 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.962 |
0.000 |
0.000 |
y |
0.000 |
-41.600 |
0.000 |
z |
0.000 |
0.000 |
-37.599 |
|
Traceless |
| x | y | z |
x |
0.637 |
0.000 |
0.000 |
y |
0.000 |
-3.319 |
0.000 |
z |
0.000 |
0.000 |
2.682 |
|
Polar |
3z2-r2 | 5.364 |
x2-y2 | 2.637 |
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 |
4.890 |
0.000 |
0.000 |
y |
0.000 |
7.608 |
0.000 |
z |
0.000 |
0.000 |
5.908 |
<r2> (average value of r
2) Å
2
<r2> |
146.421 |
(<r2>)1/2 |
12.100 |