Vibrational Frequencies calculated at B3PW91/6-311G**
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 |
3050 |
2937 |
0.15 |
|
|
|
2 |
A1 |
1301 |
1253 |
30.33 |
|
|
|
3 |
A1 |
759 |
731 |
77.89 |
|
|
|
4 |
A1 |
443 |
427 |
24.23 |
|
|
|
5 |
A1 |
236 |
227 |
13.92 |
|
|
|
6 |
A2 |
177 |
170 |
0.00 |
|
|
|
7 |
E |
3142 |
3026 |
0.20 |
|
|
|
7 |
E |
3142 |
3026 |
0.20 |
|
|
|
8 |
E |
1442 |
1389 |
5.21 |
|
|
|
8 |
E |
1442 |
1389 |
5.21 |
|
|
|
9 |
E |
830 |
799 |
90.88 |
|
|
|
9 |
E |
830 |
799 |
90.87 |
|
|
|
10 |
E |
572 |
551 |
164.47 |
|
|
|
10 |
E |
572 |
551 |
164.45 |
|
|
|
11 |
E |
221 |
213 |
3.87 |
|
|
|
11 |
E |
221 |
213 |
3.88 |
|
|
|
12 |
E |
158 |
152 |
0.48 |
|
|
|
12 |
E |
158 |
152 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9347.1 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 9002.2 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.874 |
|
|
|
2 |
C |
-0.628 |
|
|
|
3 |
Cl |
-0.257 |
|
|
|
4 |
Cl |
-0.257 |
|
|
|
5 |
Cl |
-0.257 |
|
|
|
6 |
H |
0.175 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.175 |
|
|
|
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 |
2.464 |
2.464 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-60.473 |
0.000 |
0.000 |
y |
0.000 |
-60.473 |
0.000 |
z |
0.000 |
0.000 |
-54.976 |
|
Traceless |
| x | y | z |
x |
-2.749 |
0.000 |
0.000 |
y |
0.000 |
-2.749 |
0.000 |
z |
0.000 |
0.000 |
5.497 |
|
Polar |
3z2-r2 | 10.994 |
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 |
9.703 |
0.000 |
0.000 |
y |
0.000 |
9.703 |
0.000 |
z |
0.000 |
0.000 |
8.629 |
<r2> (average value of r
2) Å
2
<r2> |
284.705 |
(<r2>)1/2 |
16.873 |