Vibrational Frequencies calculated at BLYP/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 |
753 |
749 |
67.98 |
|
|
|
2 |
A1 |
366 |
364 |
51.52 |
|
|
|
3 |
E |
878 |
874 |
193.95 |
|
|
|
3 |
E |
878 |
874 |
193.95 |
|
|
|
4 |
E |
259 |
257 |
10.83 |
|
|
|
4 |
E |
259 |
257 |
10.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1696.5 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 1687.6 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.705 |
|
|
|
2 |
F |
-0.235 |
|
|
|
3 |
F |
-0.235 |
|
|
|
4 |
F |
-0.235 |
|
|
|
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 |
1.441 |
1.441 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.760 |
0.000 |
0.000 |
y |
0.000 |
-29.760 |
0.000 |
z |
0.000 |
0.000 |
-25.802 |
|
Traceless |
| x | y | z |
x |
-1.979 |
0.000 |
0.000 |
y |
0.000 |
-1.979 |
0.000 |
z |
0.000 |
0.000 |
3.958 |
|
Polar |
3z2-r2 | 7.916 |
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 |
4.133 |
0.000 |
0.000 |
y |
0.000 |
4.133 |
-0.000 |
z |
0.000 |
-0.000 |
3.392 |
<r2> (average value of r
2) Å
2
<r2> |
83.586 |
(<r2>)1/2 |
9.143 |