Vibrational Frequencies calculated at TPSSh/aug-cc-pVQZ
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 |
2288 |
2288 |
61.65 |
|
|
|
2 |
A1 |
959 |
959 |
99.73 |
|
|
|
3 |
A1 |
518 |
518 |
40.60 |
|
|
|
4 |
A1 |
183 |
183 |
2.43 |
|
|
|
5 |
A2 |
703 |
703 |
0.00 |
|
|
|
6 |
B1 |
2300 |
2300 |
74.77 |
|
|
|
7 |
B1 |
591 |
591 |
30.01 |
|
|
|
8 |
B2 |
866 |
866 |
225.58 |
|
|
|
9 |
B2 |
576 |
576 |
135.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4491.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4491.9 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 TPSSh/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.809 |
|
|
|
2 |
H |
-0.060 |
|
|
|
3 |
H |
-0.060 |
|
|
|
4 |
Cl |
-0.344 |
|
|
|
5 |
Cl |
-0.344 |
|
|
|
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 |
1.224 |
1.224 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.899 |
0.000 |
0.000 |
y |
0.000 |
9.511 |
0.000 |
z |
0.000 |
0.000 |
7.784 |
<r2> (average value of r
2) Å
2
<r2> |
142.609 |
(<r2>)1/2 |
11.942 |