Vibrational Frequencies calculated at M06-2X/6-311+G(3df,2p)
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 |
2333 |
2333 |
58.14 |
166.65 |
0.23 |
0.38 |
2 |
A1 |
969 |
969 |
100.22 |
49.21 |
0.47 |
0.64 |
3 |
A1 |
535 |
535 |
44.56 |
36.85 |
0.12 |
0.21 |
4 |
A1 |
187 |
187 |
2.95 |
4.66 |
0.19 |
0.32 |
5 |
A2 |
720 |
720 |
0.00 |
4.49 |
0.75 |
0.86 |
6 |
B1 |
2348 |
2348 |
66.94 |
63.92 |
0.75 |
0.86 |
7 |
B1 |
602 |
602 |
31.77 |
1.18 |
0.75 |
0.86 |
8 |
B2 |
886 |
886 |
227.07 |
1.89 |
0.75 |
0.86 |
9 |
B2 |
596 |
596 |
143.85 |
3.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4588.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4588.4 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.644 |
|
|
|
2 |
H |
-0.007 |
|
|
|
3 |
H |
-0.007 |
|
|
|
4 |
Cl |
-0.315 |
|
|
|
5 |
Cl |
-0.315 |
|
|
|
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 |
1.320 |
1.320 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.329 |
0.000 |
0.000 |
y |
0.000 |
-41.312 |
0.000 |
z |
0.000 |
0.000 |
-37.966 |
|
Traceless |
| x | y | z |
x |
0.310 |
0.000 |
0.000 |
y |
0.000 |
-2.664 |
0.000 |
z |
0.000 |
0.000 |
2.355 |
|
Polar |
3z2-r2 | 4.709 |
x2-y2 | 1.983 |
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 |
6.623 |
0.000 |
0.000 |
y |
0.000 |
9.048 |
0.000 |
z |
0.000 |
0.000 |
7.458 |
<r2> (average value of r
2) Å
2
<r2> |
141.096 |
(<r2>)1/2 |
11.878 |