Vibrational Frequencies calculated at HF/SDD
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 |
851 |
767 |
91.72 |
|
|
|
2 |
A1 |
478 |
430 |
0.44 |
|
|
|
3 |
A1 |
377 |
339 |
67.59 |
|
|
|
4 |
B1 |
325 |
293 |
0.00 |
|
|
|
5 |
B2 |
1320 |
1188 |
0.00 |
|
|
|
6 |
B2 |
261 |
235 |
0.00 |
|
|
|
7 |
E |
499 |
449 |
149.47 |
|
|
|
7 |
E |
499 |
449 |
149.47 |
|
|
|
8 |
E |
332 |
299 |
3.74 |
|
|
|
8 |
E |
332 |
299 |
3.74 |
|
|
|
9 |
E |
291i |
262i |
3.08 |
|
|
|
9 |
E |
291i |
262i |
3.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2346.0 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 2112.4 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 HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
2.083 |
|
|
|
2 |
F |
-0.376 |
|
|
|
3 |
F |
-0.427 |
|
|
|
4 |
F |
-0.427 |
|
|
|
5 |
F |
-0.427 |
|
|
|
6 |
F |
-0.427 |
|
|
|
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 |
1.037 |
1.037 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.241 |
0.000 |
0.000 |
y |
0.000 |
-45.241 |
0.000 |
z |
0.000 |
0.000 |
-37.202 |
|
Traceless |
| x | y | z |
x |
-4.020 |
0.000 |
0.000 |
y |
0.000 |
-4.020 |
0.000 |
z |
0.000 |
0.000 |
8.040 |
|
Polar |
3z2-r2 | 16.079 |
x2-y2 | 0.000 |
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 |
6.462 |
0.000 |
0.000 |
y |
0.000 |
6.462 |
0.000 |
z |
0.000 |
0.000 |
2.688 |
<r2> (average value of r
2) Å
2
<r2> |
159.830 |
(<r2>)1/2 |
12.642 |