Vibrational Frequencies calculated at wB97X-D/CEP-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 |
742 |
742 |
33.21 |
18.27 |
0.22 |
0.36 |
| 2 |
A1 |
264 |
264 |
8.03 |
4.52 |
0.71 |
0.83 |
| 3 |
B2 |
726 |
726 |
75.34 |
13.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 866.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 866.1 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/CEP-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.692 |
|
|
|
| 2 |
F |
-0.346 |
|
|
|
| 3 |
F |
-0.346 |
|
|
|
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 |
2.455 |
2.455 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.332 |
0.000 |
0.000 |
| y |
0.000 |
-24.449 |
0.000 |
| z |
0.000 |
0.000 |
-20.575 |
|
| Traceless |
| | x | y | z |
| x |
0.180 |
0.000 |
0.000 |
| y |
0.000 |
-2.995 |
0.000 |
| z |
0.000 |
0.000 |
2.815 |
|
| Polar |
| 3z2-r2 | 5.630 |
| x2-y2 | 2.117 |
| 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 |
0.703 |
0.000 |
0.000 |
| y |
0.000 |
3.724 |
0.000 |
| z |
0.000 |
0.000 |
2.682 |
<r2> (average value of r
2) Å
2
| <r2> |
44.716 |
| (<r2>)1/2 |
6.687 |