Vibrational Frequencies calculated at HF/6-311G**
| 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 |
789 |
717 |
70.30 |
12.30 |
0.00 |
0.01 |
| 2 |
A1 |
608 |
552 |
0.19 |
10.36 |
0.50 |
0.67 |
| 3 |
A1 |
404 |
367 |
51.22 |
0.90 |
0.53 |
0.69 |
| 4 |
A1 |
187 |
170 |
1.18 |
0.29 |
0.71 |
0.83 |
| 5 |
A2 |
398 |
362 |
0.00 |
1.30 |
0.75 |
0.86 |
| 6 |
B1 |
773 |
702 |
111.29 |
5.41 |
0.75 |
0.86 |
| 7 |
B1 |
274 |
249 |
20.13 |
0.04 |
0.75 |
0.86 |
| 8 |
B2 |
664 |
603 |
394.90 |
0.99 |
0.75 |
0.86 |
| 9 |
B2 |
439 |
399 |
26.01 |
1.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2268.2 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 2060.7 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 HF/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Se |
1.691 |
|
|
|
| 2 |
F |
-0.481 |
|
|
|
| 3 |
F |
-0.481 |
|
|
|
| 4 |
F |
-0.365 |
|
|
|
| 5 |
F |
-0.365 |
|
|
|
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 |
2.324 |
2.324 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.466 |
0.000 |
0.000 |
| y |
0.000 |
-46.003 |
0.000 |
| z |
0.000 |
0.000 |
-35.725 |
|
| Traceless |
| | x | y | z |
| x |
3.398 |
0.000 |
0.000 |
| y |
0.000 |
-9.407 |
0.000 |
| z |
0.000 |
0.000 |
6.009 |
|
| Polar |
| 3z2-r2 | 12.019 |
| x2-y2 | 8.537 |
| 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 |
3.421 |
0.000 |
0.000 |
| y |
0.000 |
4.226 |
0.000 |
| z |
0.000 |
0.000 |
2.623 |
<r2> (average value of r
2) Å
2
| <r2> |
124.299 |
| (<r2>)1/2 |
11.149 |