Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
802 |
764 |
83.57 |
|
|
|
2 |
A1 |
391 |
372 |
66.91 |
|
|
|
3 |
E |
930 |
886 |
214.82 |
|
|
|
3 |
E |
930 |
886 |
215.00 |
|
|
|
4 |
E |
273 |
260 |
13.09 |
|
|
|
4 |
E |
273 |
260 |
13.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1799.6 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1713.8 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.732 |
|
|
|
2 |
F |
-0.244 |
|
|
|
3 |
F |
-0.244 |
|
|
|
4 |
F |
-0.244 |
|
|
|
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 |
1.485 |
1.485 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.285 |
0.000 |
0.000 |
y |
0.000 |
-29.285 |
0.000 |
z |
0.000 |
0.000 |
-25.367 |
|
Traceless |
| x | y | z |
x |
-1.959 |
0.000 |
0.000 |
y |
0.000 |
-1.959 |
0.000 |
z |
0.000 |
0.000 |
3.918 |
|
Polar |
3z2-r2 | 7.835 |
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 |
3.689 |
0.000 |
0.000 |
y |
0.000 |
3.695 |
-0.003 |
z |
0.000 |
-0.003 |
3.010 |
<r2> (average value of r
2) Å
2
<r2> |
81.201 |
(<r2>)1/2 |
9.011 |