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 |
2671 |
2359 |
2.42 |
|
|
|
2 |
A1 |
1048 |
926 |
112.91 |
|
|
|
3 |
A1 |
569 |
503 |
25.84 |
|
|
|
4 |
A1 |
189 |
167 |
10.78 |
|
|
|
5 |
A2 |
791 |
699 |
0.00 |
|
|
|
6 |
B1 |
2721 |
2403 |
4.27 |
|
|
|
7 |
B1 |
623 |
550 |
60.36 |
|
|
|
8 |
B2 |
947 |
837 |
240.42 |
|
|
|
9 |
B2 |
650 |
574 |
45.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5105.4 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 4508.6 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.743 |
|
|
|
2 |
H |
-0.063 |
|
|
|
3 |
H |
-0.063 |
|
|
|
4 |
Cl |
-0.308 |
|
|
|
5 |
Cl |
-0.308 |
|
|
|
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 |
2.827 |
2.827 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.449 |
0.000 |
0.000 |
y |
0.000 |
-43.117 |
0.000 |
z |
0.000 |
0.000 |
-34.662 |
|
Traceless |
| x | y | z |
x |
3.440 |
0.000 |
0.000 |
y |
0.000 |
-8.061 |
0.000 |
z |
0.000 |
0.000 |
4.621 |
|
Polar |
3z2-r2 | 9.242 |
x2-y2 | 7.668 |
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 |
1.474 |
0.000 |
0.000 |
y |
0.000 |
4.212 |
0.000 |
z |
0.000 |
0.000 |
2.404 |
<r2> (average value of r
2) Å
2
<r2> |
145.652 |
(<r2>)1/2 |
12.069 |