Vibrational Frequencies calculated at TPSSh/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 |
863 |
828 |
95.40 |
|
|
|
2 |
A1 |
586 |
562 |
3.06 |
|
|
|
3 |
A1 |
484 |
464 |
19.52 |
|
|
|
4 |
A1 |
182 |
174 |
0.39 |
|
|
|
5 |
A2 |
433 |
415 |
0.00 |
|
|
|
6 |
B1 |
851 |
817 |
149.60 |
|
|
|
7 |
B1 |
330 |
317 |
9.39 |
|
|
|
8 |
B2 |
816 |
783 |
492.83 |
|
|
|
9 |
B2 |
493 |
473 |
3.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2518.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2416.5 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 TPSSh/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.298 |
|
|
|
2 |
F |
-0.374 |
|
|
|
3 |
F |
-0.374 |
|
|
|
4 |
F |
-0.275 |
|
|
|
5 |
F |
-0.275 |
|
|
|
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 |
0.841 |
0.841 |
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 |
3.310 |
0.000 |
0.000 |
y |
0.000 |
4.143 |
0.000 |
z |
0.000 |
0.000 |
2.584 |
<r2> (average value of r
2) Å
2
<r2> |
108.213 |
(<r2>)1/2 |
10.403 |