Vibrational Frequencies calculated at M06-2X/daug-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 |
A' |
2046 |
2046 |
277.02 |
255.49 |
0.33 |
0.49 |
2 |
A' |
808 |
808 |
42.65 |
8.51 |
0.27 |
0.43 |
3 |
A' |
510 |
510 |
111.11 |
16.41 |
0.28 |
0.43 |
Unscaled Zero Point Vibrational Energy (zpe) 1681.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1681.3 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 M06-2X/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.122 |
|
|
|
2 |
Cl |
-0.299 |
|
|
|
3 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.233 |
1.424 |
0.000 |
1.443 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.631 |
-0.848 |
0.000 |
y |
-0.848 |
-26.608 |
0.000 |
z |
0.000 |
0.000 |
-24.526 |
|
Traceless |
| x | y | z |
x |
-3.064 |
-0.848 |
0.000 |
y |
-0.848 |
-0.029 |
0.000 |
z |
0.000 |
0.000 |
3.093 |
|
Polar |
3z2-r2 | 6.186 |
x2-y2 | -2.023 |
xy | -0.848 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.579 |
-0.156 |
0.000 |
y |
-0.156 |
8.466 |
0.000 |
z |
0.000 |
0.000 |
5.655 |
<r2> (average value of r
2) Å
2
<r2> |
54.840 |
(<r2>)1/2 |
7.405 |