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 |
878 |
842 |
131.49 |
|
|
|
2 |
A1 |
624 |
599 |
6.20 |
|
|
|
3 |
A1 |
486 |
466 |
27.19 |
|
|
|
4 |
B1 |
410 |
393 |
0.00 |
|
|
|
5 |
B2 |
593 |
569 |
0.00 |
|
|
|
6 |
B2 |
207 |
199 |
0.00 |
|
|
|
7 |
E |
845 |
810 |
376.52 |
|
|
|
7 |
E |
845 |
810 |
376.52 |
|
|
|
8 |
E |
463 |
445 |
3.72 |
|
|
|
8 |
E |
463 |
445 |
3.72 |
|
|
|
9 |
E |
316 |
303 |
0.13 |
|
|
|
9 |
E |
316 |
303 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3222.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3091.4 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 TPSSh/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.481 |
|
|
|
2 |
F |
-0.268 |
|
|
|
3 |
F |
-0.303 |
|
|
|
4 |
F |
-0.303 |
|
|
|
5 |
F |
-0.303 |
|
|
|
6 |
F |
-0.303 |
|
|
|
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 |
0.427 |
0.427 |
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 |
4.122 |
0.000 |
0.000 |
y |
0.000 |
4.122 |
0.000 |
z |
0.000 |
0.000 |
2.886 |
<r2> (average value of r
2) Å
2
<r2> |
139.987 |
(<r2>)1/2 |
11.832 |