Vibrational Frequencies calculated at M06-2X/6-311G**
| 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' |
2038 |
2038 |
398.82 |
286.92 |
0.44 |
0.61 |
| 2 |
A' |
893 |
893 |
117.22 |
46.00 |
0.75 |
0.86 |
| 3 |
A' |
861 |
861 |
101.21 |
8.07 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 1895.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1895.6 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/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.642 |
|
|
|
| 2 |
F |
-0.443 |
|
|
|
| 3 |
H |
-0.199 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.137 |
-1.320 |
0.000 |
1.327 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.643 |
0.712 |
0.000 |
| y |
0.712 |
-20.360 |
0.000 |
| z |
0.000 |
0.000 |
-15.549 |
|
| Traceless |
| | x | y | z |
| x |
-2.689 |
0.712 |
0.000 |
| y |
0.712 |
-2.264 |
0.000 |
| z |
0.000 |
0.000 |
4.953 |
|
| Polar |
| 3z2-r2 | 9.905 |
| x2-y2 | -0.284 |
| xy | 0.712 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.689 |
0.516 |
0.000 |
| y |
0.516 |
3.189 |
0.000 |
| z |
0.000 |
0.000 |
3.133 |
<r2> (average value of r
2) Å
2
| <r2> |
29.063 |
| (<r2>)1/2 |
5.391 |