Vibrational Frequencies calculated at HF/aug-cc-pVDZ
| 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 |
835 |
760 |
69.93 |
14.07 |
0.01 |
0.01 |
| 2 |
A1 |
634 |
577 |
0.15 |
11.11 |
0.44 |
0.61 |
| 3 |
A1 |
407 |
370 |
43.34 |
0.74 |
0.35 |
0.51 |
| 4 |
A1 |
184 |
167 |
1.09 |
0.25 |
0.68 |
0.81 |
| 5 |
A2 |
405 |
369 |
0.00 |
0.79 |
0.75 |
0.86 |
| 6 |
B1 |
821 |
747 |
125.40 |
5.07 |
0.75 |
0.86 |
| 7 |
B1 |
280 |
255 |
17.76 |
0.01 |
0.75 |
0.86 |
| 8 |
B2 |
680 |
619 |
435.76 |
0.97 |
0.75 |
0.86 |
| 9 |
B2 |
442 |
402 |
23.96 |
0.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2343.1 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 2133.7 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/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Se |
2.635 |
|
|
|
| 2 |
F |
-0.684 |
|
|
|
| 3 |
F |
-0.684 |
|
|
|
| 4 |
F |
-0.633 |
|
|
|
| 5 |
F |
-0.633 |
|
|
|
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 |
2.023 |
2.023 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.218 |
0.000 |
0.000 |
| y |
0.000 |
-45.346 |
0.000 |
| z |
0.000 |
0.000 |
-35.914 |
|
| Traceless |
| | x | y | z |
| x |
3.413 |
0.000 |
0.000 |
| y |
0.000 |
-8.780 |
0.000 |
| z |
0.000 |
0.000 |
5.368 |
|
| Polar |
| 3z2-r2 | 10.736 |
| x2-y2 | 8.129 |
| 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 |
4.155 |
0.000 |
0.000 |
| y |
0.000 |
4.996 |
0.000 |
| z |
0.000 |
0.000 |
3.498 |
<r2> (average value of r
2) Å
2
| <r2> |
123.439 |
| (<r2>)1/2 |
11.110 |