Vibrational Frequencies calculated at mPW1PW91/6-31G
| 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 |
678 |
642 |
28.90 |
17.10 |
0.01 |
0.02 |
| 2 |
A1 |
569 |
539 |
0.19 |
12.46 |
0.53 |
0.69 |
| 3 |
A1 |
322 |
305 |
41.01 |
1.51 |
0.59 |
0.75 |
| 4 |
A1 |
93 |
88 |
0.56 |
0.84 |
0.75 |
0.85 |
| 5 |
A2 |
335 |
317 |
0.00 |
3.27 |
0.75 |
0.86 |
| 6 |
B1 |
697 |
660 |
68.39 |
6.41 |
0.75 |
0.86 |
| 7 |
B1 |
242 |
229 |
19.24 |
0.00 |
0.75 |
0.86 |
| 8 |
B2 |
664 |
628 |
191.48 |
1.41 |
0.75 |
0.86 |
| 9 |
B2 |
353 |
334 |
17.00 |
1.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1975.8 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 1870.3 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 mPW1PW91/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Se |
1.767 |
|
|
|
| 2 |
F |
-0.479 |
|
|
|
| 3 |
F |
-0.479 |
|
|
|
| 4 |
F |
-0.405 |
|
|
|
| 5 |
F |
-0.405 |
|
|
|
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 |
2.959 |
2.959 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-39.058 |
0.000 |
0.000 |
| y |
0.000 |
-45.880 |
0.000 |
| z |
0.000 |
0.000 |
-35.087 |
|
| Traceless |
| | x | y | z |
| x |
1.426 |
0.000 |
0.000 |
| y |
0.000 |
-8.808 |
0.000 |
| z |
0.000 |
0.000 |
7.382 |
|
| Polar |
| 3z2-r2 | 14.764 |
| x2-y2 | 6.823 |
| 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 |
3.825 |
0.000 |
0.000 |
| y |
0.000 |
4.877 |
0.000 |
| z |
0.000 |
0.000 |
2.397 |
<r2> (average value of r
2) Å
2
| <r2> |
133.311 |
| (<r2>)1/2 |
11.546 |