Vibrational Frequencies calculated at HSEh1PBE/cc-pVDZ
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 |
2229 |
2144 |
48.54 |
262.02 |
0.02 |
0.04 |
2 |
A1 |
933 |
897 |
247.21 |
12.51 |
0.70 |
0.82 |
3 |
A1 |
541 |
520 |
68.85 |
9.30 |
0.32 |
0.48 |
4 |
E |
2247 |
2162 |
97.11 |
80.39 |
0.75 |
0.86 |
4 |
E |
2247 |
2162 |
97.12 |
80.40 |
0.75 |
0.86 |
5 |
E |
935 |
899 |
56.36 |
19.94 |
0.75 |
0.86 |
5 |
E |
935 |
899 |
56.37 |
19.94 |
0.75 |
0.86 |
6 |
E |
649 |
624 |
24.50 |
13.77 |
0.75 |
0.86 |
6 |
E |
649 |
624 |
24.50 |
13.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5682.1 cm
-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 5465.6 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.319 |
|
|
|
2 |
Cl |
-0.238 |
|
|
|
3 |
H |
-0.027 |
|
|
|
4 |
H |
-0.027 |
|
|
|
5 |
H |
-0.027 |
|
|
|
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 |
-1.604 |
1.604 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.706 |
0.000 |
0.000 |
y |
0.000 |
-27.706 |
0.000 |
z |
0.000 |
0.000 |
-26.814 |
|
Traceless |
| x | y | z |
x |
-0.446 |
0.000 |
0.000 |
y |
0.000 |
-0.446 |
0.000 |
z |
0.000 |
0.000 |
0.892 |
|
Polar |
3z2-r2 | 1.784 |
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 |
4.485 |
0.000 |
0.000 |
y |
0.000 |
4.485 |
0.000 |
z |
0.000 |
0.000 |
6.080 |
<r2> (average value of r
2) Å
2
<r2> |
63.681 |
(<r2>)1/2 |
7.980 |