Vibrational Frequencies calculated at PBE1PBE/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 |
726 |
694 |
56.34 |
11.53 |
0.21 |
0.35 |
| 2 |
A1 |
257 |
245 |
5.54 |
1.61 |
0.71 |
0.83 |
| 3 |
B2 |
698 |
667 |
106.19 |
7.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 840.4 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 802.9 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 PBE1PBE/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Se |
0.660 |
|
|
|
| 2 |
F |
-0.330 |
|
|
|
| 3 |
F |
-0.330 |
|
|
|
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 |
2.079 |
2.079 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.933 |
0.000 |
0.000 |
| y |
0.000 |
-29.002 |
0.000 |
| z |
0.000 |
0.000 |
-26.831 |
|
| Traceless |
| | x | y | z |
| x |
-1.016 |
0.000 |
0.000 |
| y |
0.000 |
-1.120 |
0.000 |
| z |
0.000 |
0.000 |
2.136 |
|
| Polar |
| 3z2-r2 | 4.272 |
| x2-y2 | 0.069 |
| 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 |
3.215 |
0.000 |
0.000 |
| y |
0.000 |
4.127 |
0.000 |
| z |
0.000 |
0.000 |
3.614 |
<r2> (average value of r
2) Å
2
| <r2> |
63.980 |
| (<r2>)1/2 |
7.999 |