Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
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 |
796 |
783 |
47.75 |
|
|
|
2 |
A1 |
378 |
372 |
45.08 |
|
|
|
3 |
E |
942 |
926 |
131.25 |
|
|
|
3 |
E |
942 |
926 |
131.23 |
|
|
|
4 |
E |
266 |
262 |
8.03 |
|
|
|
4 |
E |
266 |
262 |
8.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1794.3 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 1764.7 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.922 |
|
|
|
2 |
F |
-0.307 |
|
|
|
3 |
F |
-0.307 |
|
|
|
4 |
F |
-0.307 |
|
|
|
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 |
1.060 |
1.060 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.081 |
0.000 |
0.000 |
y |
0.000 |
-28.081 |
0.000 |
z |
0.000 |
0.000 |
-24.737 |
|
Traceless |
| x | y | z |
x |
-1.672 |
0.000 |
0.000 |
y |
0.000 |
-1.672 |
0.000 |
z |
0.000 |
0.000 |
3.344 |
|
Polar |
3z2-r2 | 6.688 |
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 |
3.467 |
0.000 |
0.000 |
y |
0.000 |
3.468 |
0.000 |
z |
0.000 |
0.000 |
2.624 |
<r2> (average value of r
2) Å
2
<r2> |
81.263 |
(<r2>)1/2 |
9.015 |