Vibrational Frequencies calculated at HSEh1PBE/aug-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 |
850 |
818 |
76.89 |
10.07 |
0.23 |
0.37 |
2 |
A1 |
349 |
335 |
3.73 |
1.19 |
0.65 |
0.79 |
3 |
B2 |
820 |
789 |
145.46 |
6.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1009.7 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 971.1 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 HSEh1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.799 |
|
|
|
2 |
F |
-0.399 |
|
|
|
3 |
F |
-0.399 |
|
|
|
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 |
1.067 |
1.067 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.318 |
0.000 |
0.000 |
y |
0.000 |
-22.833 |
0.000 |
z |
0.000 |
0.000 |
-21.468 |
|
Traceless |
| x | y | z |
x |
-1.167 |
0.000 |
0.000 |
y |
0.000 |
-0.440 |
0.000 |
z |
0.000 |
0.000 |
1.607 |
|
Polar |
3z2-r2 | 3.214 |
x2-y2 | -0.485 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.198 |
0.000 |
0.000 |
y |
0.000 |
3.868 |
0.000 |
z |
0.000 |
0.000 |
3.473 |
<r2> (average value of r
2) Å
2
<r2> |
49.798 |
(<r2>)1/2 |
7.057 |