Vibrational Frequencies calculated at wB97X-D/LANL2DZ
| 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 |
635 |
635 |
22.58 |
15.89 |
0.17 |
0.28 |
| 2 |
A1 |
225 |
225 |
8.98 |
3.67 |
0.73 |
0.85 |
| 3 |
B2 |
615 |
615 |
53.73 |
10.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 737.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 737.6 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 wB97X-D/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Se |
0.867 |
|
|
|
| 2 |
F |
-0.433 |
|
|
|
| 3 |
F |
-0.433 |
|
|
|
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 |
3.253 |
3.253 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.897 |
0.000 |
0.000 |
| y |
0.000 |
-27.304 |
0.000 |
| z |
0.000 |
0.000 |
-23.572 |
|
| Traceless |
| | x | y | z |
| x |
0.541 |
0.000 |
0.000 |
| y |
0.000 |
-3.069 |
0.000 |
| z |
0.000 |
0.000 |
2.528 |
|
| Polar |
| 3z2-r2 | 5.057 |
| x2-y2 | 2.407 |
| 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 |
0.440 |
0.000 |
0.000 |
| y |
0.000 |
3.814 |
0.000 |
| z |
0.000 |
0.000 |
2.870 |
<r2> (average value of r
2) Å
2
| <r2> |
61.931 |
| (<r2>)1/2 |
7.870 |