Vibrational Frequencies calculated at PBE1PBE/3-21G*
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 |
3056 |
2933 |
0.84 |
|
|
|
2 |
A1 |
1372 |
1316 |
51.09 |
|
|
|
3 |
A1 |
787 |
756 |
81.70 |
|
|
|
4 |
A1 |
462 |
443 |
20.87 |
|
|
|
5 |
A1 |
235 |
226 |
14.83 |
|
|
|
6 |
A2 |
161 |
155 |
0.00 |
|
|
|
7 |
E |
3146 |
3020 |
0.18 |
|
|
|
7 |
E |
3146 |
3020 |
0.18 |
|
|
|
8 |
E |
1505 |
1445 |
7.52 |
|
|
|
8 |
E |
1505 |
1445 |
7.52 |
|
|
|
9 |
E |
868 |
833 |
112.05 |
|
|
|
9 |
E |
868 |
833 |
112.04 |
|
|
|
10 |
E |
606 |
581 |
150.23 |
|
|
|
10 |
E |
606 |
581 |
150.23 |
|
|
|
11 |
E |
220 |
211 |
3.88 |
|
|
|
11 |
E |
220 |
211 |
3.88 |
|
|
|
12 |
E |
160 |
154 |
0.78 |
|
|
|
12 |
E |
160 |
154 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9541.6 cm
-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 9158.0 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 PBE1PBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.947 |
|
|
|
2 |
C |
-0.946 |
|
|
|
3 |
Cl |
-0.257 |
|
|
|
4 |
Cl |
-0.257 |
|
|
|
5 |
Cl |
-0.257 |
|
|
|
6 |
H |
0.257 |
|
|
|
7 |
H |
0.257 |
|
|
|
8 |
H |
0.257 |
|
|
|
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 |
2.361 |
2.361 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-59.659 |
0.000 |
0.000 |
y |
0.000 |
-59.659 |
0.000 |
z |
0.000 |
0.000 |
-54.415 |
|
Traceless |
| x | y | z |
x |
-2.622 |
0.000 |
0.000 |
y |
0.000 |
-2.622 |
0.000 |
z |
0.000 |
0.000 |
5.244 |
|
Polar |
3z2-r2 | 10.487 |
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 |
8.472 |
0.000 |
0.000 |
y |
0.000 |
8.472 |
0.000 |
z |
0.000 |
0.000 |
7.276 |
<r2> (average value of r
2) Å
2
<r2> |
281.721 |
(<r2>)1/2 |
16.785 |