Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
| 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 |
739 |
713 |
43.74 |
8.49 |
0.15 |
0.26 |
| 2 |
A1 |
276 |
266 |
3.78 |
0.95 |
0.69 |
0.82 |
| 3 |
B2 |
716 |
691 |
78.76 |
5.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 865.7 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 835.4 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 B3LYP/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Se |
0.485 |
|
|
|
| 2 |
F |
-0.243 |
|
|
|
| 3 |
F |
-0.243 |
|
|
|
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 |
1.465 |
1.465 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
62.409 |
| (<r2>)1/2 |
7.900 |