Vibrational Frequencies calculated at HSEh1PBE/6-311G**
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 |
1384 |
1329 |
242.56 |
|
|
|
2 |
A1 |
749 |
719 |
60.90 |
|
|
|
3 |
A1 |
576 |
554 |
4.92 |
|
|
|
4 |
A1 |
533 |
512 |
30.81 |
|
|
|
5 |
A1 |
156 |
149 |
0.00 |
|
|
|
6 |
A2 |
527 |
507 |
0.00 |
|
|
|
7 |
B1 |
878 |
843 |
268.60 |
|
|
|
8 |
B1 |
529 |
508 |
24.78 |
|
|
|
9 |
B1 |
259 |
249 |
0.05 |
|
|
|
10 |
B2 |
820 |
787 |
480.66 |
|
|
|
11 |
B2 |
604 |
580 |
31.02 |
|
|
|
12 |
B2 |
518 |
498 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3766.1 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 3617.0 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.432 |
|
|
|
2 |
O |
-0.374 |
|
|
|
3 |
F |
-0.302 |
|
|
|
4 |
F |
-0.302 |
|
|
|
5 |
F |
-0.227 |
|
|
|
6 |
F |
-0.227 |
|
|
|
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 |
-0.845 |
0.845 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.837 |
0.000 |
0.000 |
y |
0.000 |
-40.942 |
0.000 |
z |
0.000 |
0.000 |
-39.549 |
|
Traceless |
| x | y | z |
x |
3.408 |
0.000 |
0.000 |
y |
0.000 |
-2.748 |
0.000 |
z |
0.000 |
0.000 |
-0.660 |
|
Polar |
3z2-r2 | -1.320 |
x2-y2 | 4.104 |
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 |
3.162 |
0.000 |
0.000 |
y |
0.000 |
3.450 |
0.000 |
z |
0.000 |
0.000 |
3.587 |
<r2> (average value of r
2) Å
2
<r2> |
132.043 |
(<r2>)1/2 |
11.491 |