Vibrational Frequencies calculated at HSEh1PBE/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 |
760 |
725 |
61.45 |
14.49 |
0.00 |
0.01 |
| 2 |
A1 |
575 |
549 |
0.84 |
14.39 |
0.43 |
0.60 |
| 3 |
A1 |
349 |
333 |
25.92 |
1.28 |
0.33 |
0.50 |
| 4 |
A1 |
177 |
169 |
2.66 |
0.50 |
0.57 |
0.73 |
| 5 |
A2 |
344 |
328 |
0.00 |
1.44 |
0.75 |
0.86 |
| 6 |
B1 |
745 |
711 |
110.34 |
5.40 |
0.75 |
0.86 |
| 7 |
B1 |
219 |
209 |
13.54 |
0.05 |
0.75 |
0.86 |
| 8 |
B2 |
615 |
587 |
386.95 |
0.63 |
0.75 |
0.86 |
| 9 |
B2 |
389 |
371 |
9.12 |
0.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2085.9 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1991.6 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 HSEh1PBE/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Se |
1.554 |
|
|
|
| 2 |
F |
-0.411 |
|
|
|
| 3 |
F |
-0.411 |
|
|
|
| 4 |
F |
-0.366 |
|
|
|
| 5 |
F |
-0.366 |
|
|
|
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 |
1.820 |
1.820 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.385 |
0.000 |
0.000 |
| y |
0.000 |
-45.344 |
0.000 |
| z |
0.000 |
0.000 |
-36.119 |
|
| Traceless |
| | x | y | z |
| x |
3.346 |
0.000 |
0.000 |
| y |
0.000 |
-8.592 |
0.000 |
| z |
0.000 |
0.000 |
5.246 |
|
| Polar |
| 3z2-r2 | 10.492 |
| x2-y2 | 7.959 |
| 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 |
4.388 |
0.000 |
0.000 |
| y |
0.000 |
5.760 |
0.000 |
| z |
0.000 |
0.000 |
3.738 |
<r2> (average value of r
2) Å
2
| <r2> |
127.931 |
| (<r2>)1/2 |
11.311 |