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 |
A' |
858 |
825 |
104.75 |
|
|
|
2 |
A' |
579 |
557 |
11.26 |
|
|
|
3 |
A' |
359 |
345 |
12.40 |
|
|
|
4 |
A' |
152 |
146 |
6.88 |
|
|
|
5 |
A" |
706 |
679 |
536.17 |
|
|
|
6 |
A" |
463 |
445 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1557.9 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1498.4 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 HSEh1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.239 |
|
|
|
2 |
F |
-0.363 |
|
|
|
3 |
F |
-0.438 |
|
|
|
4 |
F |
-0.438 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.510 |
-0.520 |
0.000 |
0.729 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.670 |
-0.070 |
0.000 |
y |
-0.070 |
-26.087 |
0.000 |
z |
0.000 |
0.000 |
-32.481 |
|
Traceless |
| x | y | z |
x |
2.613 |
-0.070 |
0.000 |
y |
-0.070 |
3.489 |
0.000 |
z |
0.000 |
0.000 |
-6.102 |
|
Polar |
3z2-r2 | -12.204 |
x2-y2 | -0.583 |
xy | -0.070 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.736 |
0.117 |
0.000 |
y |
0.117 |
3.111 |
0.000 |
z |
0.000 |
0.000 |
5.425 |
<r2> (average value of r
2) Å
2
<r2> |
84.664 |
(<r2>)1/2 |
9.201 |