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 |
858 |
823 |
388.22 |
|
|
|
2 |
A1 |
687 |
659 |
2.67 |
|
|
|
3 |
A1 |
556 |
534 |
97.69 |
|
|
|
4 |
A1 |
367 |
352 |
6.19 |
|
|
|
5 |
B1 |
451 |
433 |
0.00 |
|
|
|
6 |
B2 |
637 |
611 |
0.00 |
|
|
|
7 |
B2 |
305 |
293 |
0.00 |
|
|
|
8 |
E |
942 |
903 |
322.70 |
|
|
|
8 |
E |
942 |
903 |
322.70 |
|
|
|
9 |
E |
519 |
498 |
16.12 |
|
|
|
9 |
E |
519 |
498 |
16.12 |
|
|
|
10 |
E |
396 |
379 |
1.59 |
|
|
|
10 |
E |
396 |
379 |
1.59 |
|
|
|
11 |
E |
239 |
229 |
0.11 |
|
|
|
11 |
E |
239 |
229 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4024.7 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3861.3 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 TPSSh/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.464 |
|
|
|
2 |
Cl |
-0.069 |
|
|
|
3 |
F |
-0.280 |
|
|
|
4 |
F |
-0.280 |
|
|
|
5 |
F |
-0.280 |
|
|
|
6 |
F |
-0.280 |
|
|
|
7 |
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 |
0.233 |
0.233 |
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 |
4.278 |
0.000 |
0.000 |
y |
0.000 |
4.278 |
0.000 |
z |
0.000 |
0.000 |
6.628 |
<r2> (average value of r
2) Å
2
<r2> |
216.320 |
(<r2>)1/2 |
14.708 |