Vibrational Frequencies calculated at HSEh1PBE/aug-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 |
2231 |
2147 |
50.06 |
314.71 |
0.01 |
0.01 |
2 |
A1 |
918 |
883 |
226.34 |
2.27 |
0.45 |
0.62 |
3 |
A1 |
533 |
513 |
66.00 |
12.01 |
0.14 |
0.25 |
4 |
E |
2250 |
2165 |
84.16 |
71.04 |
0.75 |
0.86 |
4 |
E |
2250 |
2165 |
84.17 |
71.01 |
0.75 |
0.86 |
5 |
E |
931 |
896 |
50.08 |
8.09 |
0.75 |
0.86 |
5 |
E |
931 |
896 |
50.08 |
8.10 |
0.75 |
0.86 |
6 |
E |
645 |
620 |
20.01 |
3.04 |
0.75 |
0.86 |
6 |
E |
645 |
620 |
20.00 |
3.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5667.0 cm
-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 5452.8 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-0.087 |
|
|
|
2 |
Cl |
-0.394 |
|
|
|
3 |
H |
0.160 |
|
|
|
4 |
H |
0.160 |
|
|
|
5 |
H |
0.160 |
|
|
|
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 |
-1.598 |
1.598 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.967 |
0.000 |
0.000 |
y |
0.000 |
-27.967 |
0.000 |
z |
0.000 |
0.000 |
-27.109 |
|
Traceless |
| x | y | z |
x |
-0.429 |
0.000 |
0.000 |
y |
0.000 |
-0.429 |
0.000 |
z |
0.000 |
0.000 |
0.858 |
|
Polar |
3z2-r2 | 1.715 |
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 |
5.807 |
0.000 |
0.000 |
y |
0.000 |
5.807 |
0.000 |
z |
0.000 |
0.000 |
7.491 |
<r2> (average value of r
2) Å
2
<r2> |
63.955 |
(<r2>)1/2 |
7.997 |