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 |
A' |
2010 |
1914 |
364.72 |
173.78 |
0.48 |
0.65 |
2 |
A' |
901 |
858 |
140.95 |
11.17 |
0.75 |
0.86 |
3 |
A' |
883 |
841 |
43.82 |
10.61 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1896.5 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 1806.2 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 |
0.296 |
|
|
|
2 |
F |
-0.244 |
|
|
|
3 |
H |
-0.052 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.256 |
-0.812 |
0.000 |
0.851 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.229 |
0.809 |
0.000 |
y |
0.809 |
-19.695 |
0.000 |
z |
0.000 |
0.000 |
-15.809 |
|
Traceless |
| x | y | z |
x |
-2.477 |
0.809 |
0.000 |
y |
0.809 |
-1.676 |
0.000 |
z |
0.000 |
0.000 |
4.152 |
|
Polar |
3z2-r2 | 8.305 |
x2-y2 | -0.534 |
xy | 0.809 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.384 |
0.315 |
0.000 |
y |
0.315 |
3.518 |
0.000 |
z |
0.000 |
0.000 |
3.645 |
<r2> (average value of r
2) Å
2
<r2> |
28.553 |
(<r2>)1/2 |
5.344 |