Vibrational Frequencies calculated at B3LYP/TZVP
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 |
2263 |
2184 |
67.90 |
|
|
|
2 |
A1 |
949 |
916 |
121.80 |
|
|
|
3 |
A1 |
506 |
489 |
49.47 |
|
|
|
4 |
A1 |
183 |
176 |
3.49 |
|
|
|
5 |
A2 |
705 |
681 |
0.00 |
|
|
|
6 |
B1 |
2282 |
2203 |
91.63 |
|
|
|
7 |
B1 |
590 |
569 |
42.15 |
|
|
|
8 |
B2 |
874 |
844 |
275.46 |
|
|
|
9 |
B2 |
562 |
543 |
145.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4456.6 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 4302.4 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.567 |
|
|
|
2 |
H |
-0.064 |
|
|
|
3 |
H |
-0.064 |
|
|
|
4 |
Cl |
-0.220 |
|
|
|
5 |
Cl |
-0.220 |
|
|
|
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 |
1.619 |
1.619 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.323 |
0.000 |
0.000 |
y |
0.000 |
-42.412 |
0.000 |
z |
0.000 |
0.000 |
-38.036 |
|
Traceless |
| x | y | z |
x |
0.901 |
0.000 |
0.000 |
y |
0.000 |
-3.732 |
0.000 |
z |
0.000 |
0.000 |
2.831 |
|
Polar |
3z2-r2 | 5.663 |
x2-y2 | 3.089 |
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 |
5.082 |
0.000 |
0.000 |
y |
0.000 |
7.705 |
0.000 |
z |
0.000 |
0.000 |
6.022 |
<r2> (average value of r
2) Å
2
<r2> |
145.643 |
(<r2>)1/2 |
12.068 |