Vibrational Frequencies calculated at BLYP/cc-pVTZ
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 |
2236 |
2229 |
56.14 |
|
|
|
2 |
A1 |
457 |
455 |
24.15 |
|
|
|
3 |
A1 |
233 |
232 |
6.11 |
|
|
|
4 |
E |
774 |
772 |
119.50 |
|
|
|
4 |
E |
774 |
772 |
119.50 |
|
|
|
5 |
E |
556 |
554 |
136.58 |
|
|
|
5 |
E |
556 |
554 |
136.57 |
|
|
|
6 |
E |
161 |
160 |
1.53 |
|
|
|
6 |
E |
161 |
160 |
1.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2953.0 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 2944.2 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.549 |
|
|
|
2 |
H |
-0.016 |
|
|
|
3 |
Cl |
-0.178 |
|
|
|
4 |
Cl |
-0.178 |
|
|
|
5 |
Cl |
-0.178 |
|
|
|
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 |
0.876 |
0.876 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.083 |
0.000 |
0.000 |
y |
0.000 |
-52.083 |
0.000 |
z |
0.000 |
0.000 |
-49.962 |
|
Traceless |
| x | y | z |
x |
-1.060 |
0.000 |
0.000 |
y |
0.000 |
-1.060 |
0.000 |
z |
0.000 |
0.000 |
2.121 |
|
Polar |
3z2-r2 | 4.241 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
236.232 |
(<r2>)1/2 |
15.370 |