Vibrational Frequencies calculated at TPSSh/cc-pVDZ
| 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 |
813 |
791 |
51.66 |
9.69 |
0.17 |
0.28 |
| 2 |
A1 |
314 |
306 |
5.42 |
2.15 |
0.70 |
0.82 |
| 3 |
B2 |
800 |
777 |
110.64 |
6.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 963.4 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 936.8 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-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.558 |
|
|
|
| 2 |
F |
-0.279 |
|
|
|
| 3 |
F |
-0.279 |
|
|
|
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 |
1.418 |
1.418 |
| 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 |
1.468 |
0.000 |
0.000 |
| y |
0.000 |
3.023 |
0.000 |
| z |
0.000 |
0.000 |
2.358 |
<r2> (average value of r
2) Å
2
| <r2> |
51.719 |
| (<r2>)1/2 |
7.192 |