Vibrational Frequencies calculated at BLYP/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 |
2985 |
2962 |
0.00 |
|
|
|
| 2 |
A1 |
1282 |
1272 |
11.71 |
|
|
|
| 3 |
A1 |
719 |
713 |
70.97 |
|
|
|
| 4 |
A1 |
415 |
412 |
21.19 |
|
|
|
| 5 |
A1 |
223 |
222 |
11.68 |
|
|
|
| 6 |
A2 |
164 |
162 |
0.00 |
|
|
|
| 7 |
E |
3071 |
3048 |
1.53 |
|
|
|
| 7 |
E |
3071 |
3048 |
1.53 |
|
|
|
| 8 |
E |
1431 |
1420 |
2.28 |
|
|
|
| 8 |
E |
1431 |
1420 |
2.28 |
|
|
|
| 9 |
E |
823 |
817 |
82.86 |
|
|
|
| 9 |
E |
823 |
817 |
82.86 |
|
|
|
| 10 |
E |
546 |
542 |
147.76 |
|
|
|
| 10 |
E |
546 |
542 |
147.75 |
|
|
|
| 11 |
E |
212 |
210 |
2.36 |
|
|
|
| 11 |
E |
212 |
210 |
2.36 |
|
|
|
| 12 |
E |
149 |
147 |
0.75 |
|
|
|
| 12 |
E |
149 |
147 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9125.8 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 9055.5 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/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.546 |
|
|
|
| 2 |
C |
-0.458 |
|
|
|
| 3 |
Cl |
-0.176 |
|
|
|
| 4 |
Cl |
-0.176 |
|
|
|
| 5 |
Cl |
-0.176 |
|
|
|
| 6 |
H |
0.147 |
|
|
|
| 7 |
H |
0.147 |
|
|
|
| 8 |
H |
0.147 |
|
|
|
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 |
2.442 |
2.442 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-59.591 |
0.000 |
0.000 |
| y |
0.000 |
-59.591 |
0.000 |
| z |
0.000 |
0.000 |
-54.049 |
|
| Traceless |
| | x | y | z |
| x |
-2.771 |
0.000 |
0.000 |
| y |
0.000 |
-2.771 |
0.000 |
| z |
0.000 |
0.000 |
5.542 |
|
| Polar |
| 3z2-r2 | 11.084 |
| 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 |
9.529 |
0.000 |
0.000 |
| y |
0.000 |
9.529 |
0.000 |
| z |
0.000 |
0.000 |
8.326 |
<r2> (average value of r
2) Å
2
| <r2> |
292.556 |
| (<r2>)1/2 |
17.104 |