Vibrational Frequencies calculated at HSEh1PBE/STO-3G
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 |
2669 |
2357 |
4.02 |
72.08 |
0.03 |
0.05 |
2 |
A1 |
1049 |
927 |
247.39 |
10.23 |
0.75 |
0.86 |
3 |
A1 |
610 |
538 |
20.96 |
8.04 |
0.32 |
0.48 |
4 |
E |
2734 |
2414 |
9.27 |
38.83 |
0.75 |
0.86 |
4 |
E |
2734 |
2414 |
9.27 |
38.83 |
0.75 |
0.86 |
5 |
E |
1087 |
960 |
56.61 |
22.31 |
0.75 |
0.86 |
5 |
E |
1087 |
960 |
56.61 |
22.30 |
0.75 |
0.86 |
6 |
E |
728 |
643 |
43.87 |
8.26 |
0.75 |
0.86 |
6 |
E |
728 |
643 |
43.87 |
8.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6711.6 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 5927.0 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 HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.617 |
|
|
|
2 |
Cl |
-0.351 |
|
|
|
3 |
H |
-0.089 |
|
|
|
4 |
H |
-0.089 |
|
|
|
5 |
H |
-0.089 |
|
|
|
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 |
-2.789 |
2.789 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.965 |
0.000 |
0.000 |
y |
0.000 |
-24.965 |
0.000 |
z |
0.000 |
0.000 |
-25.738 |
|
Traceless |
| x | y | z |
x |
0.386 |
0.000 |
0.000 |
y |
0.000 |
0.386 |
0.000 |
z |
0.000 |
0.000 |
-0.773 |
|
Polar |
3z2-r2 | -1.545 |
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 |
1.466 |
0.000 |
0.000 |
y |
0.000 |
1.466 |
0.000 |
z |
0.000 |
0.000 |
3.091 |
<r2> (average value of r
2) Å
2
<r2> |
62.140 |
(<r2>)1/2 |
7.883 |