Vibrational Frequencies calculated at M06-2X/6-31G(2df,p)
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 |
2280 |
2172 |
61.75 |
|
|
|
2 |
A1 |
966 |
920 |
109.45 |
|
|
|
3 |
A1 |
533 |
508 |
46.69 |
|
|
|
4 |
A1 |
179 |
170 |
3.26 |
|
|
|
5 |
A2 |
730 |
695 |
0.00 |
|
|
|
6 |
B1 |
2297 |
2188 |
75.34 |
|
|
|
7 |
B1 |
603 |
574 |
35.74 |
|
|
|
8 |
B2 |
896 |
854 |
248.37 |
|
|
|
9 |
B2 |
595 |
567 |
143.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4539.2 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 4323.2 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.277 |
|
|
|
2 |
H |
0.032 |
|
|
|
3 |
H |
0.032 |
|
|
|
4 |
Cl |
-0.170 |
|
|
|
5 |
Cl |
-0.170 |
|
|
|
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 |
1.376 |
1.376 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.733 |
0.000 |
0.000 |
y |
0.000 |
-40.995 |
0.000 |
z |
0.000 |
0.000 |
-37.433 |
|
Traceless |
| x | y | z |
x |
0.481 |
0.000 |
0.000 |
y |
0.000 |
-2.912 |
0.000 |
z |
0.000 |
0.000 |
2.431 |
|
Polar |
3z2-r2 | 4.861 |
x2-y2 | 2.262 |
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 |
5.340 |
0.000 |
0.000 |
y |
0.000 |
7.923 |
0.000 |
z |
0.000 |
0.000 |
6.307 |
<r2> (average value of r
2) Å
2
<r2> |
141.561 |
(<r2>)1/2 |
11.898 |