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 |
A1 |
2271 |
2271 |
48.81 |
326.20 |
0.01 |
0.01 |
2 |
A1 |
934 |
934 |
239.27 |
2.35 |
0.52 |
0.69 |
3 |
A1 |
534 |
534 |
74.24 |
12.86 |
0.15 |
0.26 |
4 |
E |
2289 |
2289 |
83.48 |
73.83 |
0.75 |
0.86 |
4 |
E |
2289 |
2289 |
83.88 |
73.38 |
0.75 |
0.86 |
5 |
E |
950 |
950 |
54.07 |
8.33 |
0.75 |
0.86 |
5 |
E |
950 |
950 |
54.11 |
8.52 |
0.75 |
0.86 |
6 |
E |
652 |
652 |
22.11 |
3.22 |
0.75 |
0.86 |
6 |
E |
652 |
652 |
22.51 |
3.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5760.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5760.3 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 |
-0.680 |
|
|
|
2 |
Cl |
-0.388 |
|
|
|
3 |
H |
0.356 |
|
|
|
4 |
H |
0.356 |
|
|
|
5 |
H |
0.356 |
|
|
|
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 |
-1.696 |
1.696 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.004 |
0.000 |
0.000 |
y |
0.000 |
-28.004 |
0.000 |
z |
0.000 |
0.000 |
-27.078 |
|
Traceless |
| x | y | z |
x |
-0.463 |
0.000 |
0.000 |
y |
0.000 |
-0.463 |
0.000 |
z |
0.000 |
0.000 |
0.927 |
|
Polar |
3z2-r2 | 1.853 |
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 |
5.861 |
0.000 |
0.000 |
y |
0.000 |
5.860 |
0.007 |
z |
0.000 |
0.007 |
7.425 |
<r2> (average value of r
2) Å
2
<r2> |
63.801 |
(<r2>)1/2 |
7.988 |