Vibrational Frequencies calculated at TPSSh/cc-pVTZ
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 |
861 |
834 |
105.52 |
|
|
|
2 |
A1 |
551 |
534 |
3.91 |
|
|
|
3 |
A1 |
496 |
480 |
18.16 |
|
|
|
4 |
A1 |
209 |
202 |
0.74 |
|
|
|
5 |
A2 |
438 |
424 |
0.00 |
|
|
|
6 |
B1 |
833 |
807 |
171.21 |
|
|
|
7 |
B1 |
331 |
320 |
9.48 |
|
|
|
8 |
B2 |
745 |
722 |
585.06 |
|
|
|
9 |
B2 |
503 |
487 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2483.3 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 2404.6 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.901 |
|
|
|
2 |
F |
-0.295 |
|
|
|
3 |
F |
-0.295 |
|
|
|
4 |
F |
-0.155 |
|
|
|
5 |
F |
-0.155 |
|
|
|
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 |
0.695 |
0.695 |
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 |
3.482 |
0.000 |
0.000 |
y |
0.000 |
4.519 |
0.000 |
z |
0.000 |
0.000 |
2.843 |
<r2> (average value of r
2) Å
2
<r2> |
107.956 |
(<r2>)1/2 |
10.390 |