Vibrational Frequencies calculated at B3LYP/6-31G**
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 |
3058 |
2938 |
0.10 |
|
|
|
2 |
A1 |
1322 |
1271 |
19.45 |
|
|
|
3 |
A1 |
748 |
719 |
75.24 |
|
|
|
4 |
A1 |
437 |
420 |
22.27 |
|
|
|
5 |
A1 |
232 |
223 |
13.61 |
|
|
|
6 |
A2 |
167 |
161 |
0.00 |
|
|
|
7 |
E |
3148 |
3025 |
0.85 |
|
|
|
7 |
E |
3148 |
3025 |
0.85 |
|
|
|
8 |
E |
1464 |
1407 |
3.17 |
|
|
|
8 |
E |
1464 |
1407 |
3.17 |
|
|
|
9 |
E |
842 |
809 |
90.70 |
|
|
|
9 |
E |
842 |
809 |
90.70 |
|
|
|
10 |
E |
572 |
550 |
155.64 |
|
|
|
10 |
E |
572 |
550 |
155.64 |
|
|
|
11 |
E |
218 |
210 |
3.27 |
|
|
|
11 |
E |
218 |
210 |
3.27 |
|
|
|
12 |
E |
154 |
148 |
0.77 |
|
|
|
12 |
E |
154 |
148 |
0.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9380.5 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 9012.8 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.625 |
|
|
|
2 |
C |
-0.515 |
|
|
|
3 |
Cl |
-0.195 |
|
|
|
4 |
Cl |
-0.195 |
|
|
|
5 |
Cl |
-0.195 |
|
|
|
6 |
H |
0.158 |
|
|
|
7 |
H |
0.158 |
|
|
|
8 |
H |
0.158 |
|
|
|
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 |
2.440 |
2.440 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-59.646 |
0.000 |
0.000 |
y |
0.000 |
-59.646 |
0.000 |
z |
0.000 |
0.000 |
-54.154 |
|
Traceless |
| x | y | z |
x |
-2.746 |
0.000 |
0.000 |
y |
0.000 |
-2.746 |
0.000 |
z |
0.000 |
0.000 |
5.492 |
|
Polar |
3z2-r2 | 10.984 |
x2-y2 | 0.000 |
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 |
9.089 |
0.000 |
0.000 |
y |
0.000 |
9.088 |
0.000 |
z |
0.000 |
0.000 |
7.970 |
<r2> (average value of r
2) Å
2
<r2> |
287.733 |
(<r2>)1/2 |
16.963 |