Vibrational Frequencies calculated at HSEh1PBE/aug-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 |
A' |
846 |
814 |
100.57 |
|
|
|
2 |
A' |
583 |
561 |
10.15 |
|
|
|
3 |
A' |
332 |
320 |
12.48 |
|
|
|
4 |
A' |
143 |
138 |
8.53 |
|
|
|
5 |
A" |
726 |
699 |
525.96 |
|
|
|
6 |
A" |
426 |
410 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1528.3 cm
-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 1470.6 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 HSEh1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.258 |
|
|
|
2 |
F |
-0.393 |
|
|
|
3 |
F |
-0.432 |
|
|
|
4 |
F |
-0.432 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.645 |
-0.596 |
0.000 |
0.878 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.789 |
-0.047 |
0.000 |
y |
-0.047 |
-26.184 |
0.000 |
z |
0.000 |
0.000 |
-33.066 |
|
Traceless |
| x | y | z |
x |
2.836 |
-0.047 |
0.000 |
y |
-0.047 |
3.743 |
0.000 |
z |
0.000 |
0.000 |
-6.579 |
|
Polar |
3z2-r2 | -13.158 |
x2-y2 | -0.605 |
xy | -0.047 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.730 |
0.158 |
0.000 |
y |
0.158 |
2.984 |
0.000 |
z |
0.000 |
0.000 |
5.701 |
<r2> (average value of r
2) Å
2
<r2> |
87.506 |
(<r2>)1/2 |
9.354 |