Vibrational Frequencies calculated at PBEPBE/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 |
1303 |
1291 |
195.94 |
|
|
|
2 |
A1 |
671 |
665 |
57.19 |
|
|
|
3 |
A1 |
526 |
521 |
3.38 |
|
|
|
4 |
A1 |
488 |
483 |
21.66 |
|
|
|
5 |
A1 |
126 |
125 |
0.01 |
|
|
|
6 |
A2 |
487 |
483 |
0.00 |
|
|
|
7 |
B1 |
795 |
788 |
242.69 |
|
|
|
8 |
B1 |
487 |
482 |
14.96 |
|
|
|
9 |
B1 |
245 |
243 |
0.00 |
|
|
|
10 |
B2 |
753 |
746 |
416.03 |
|
|
|
11 |
B2 |
553 |
548 |
15.95 |
|
|
|
12 |
B2 |
472 |
468 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3452.2 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 3420.8 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.289 |
|
|
|
2 |
O |
-0.328 |
|
|
|
3 |
F |
-0.273 |
|
|
|
4 |
F |
-0.273 |
|
|
|
5 |
F |
-0.208 |
|
|
|
6 |
F |
-0.208 |
|
|
|
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 |
-0.610 |
0.610 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.174 |
0.000 |
0.000 |
y |
0.000 |
-40.823 |
0.000 |
z |
0.000 |
0.000 |
-39.354 |
|
Traceless |
| x | y | z |
x |
2.915 |
0.000 |
0.000 |
y |
0.000 |
-2.559 |
0.000 |
z |
0.000 |
0.000 |
-0.356 |
|
Polar |
3z2-r2 | -0.712 |
x2-y2 | 3.649 |
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 |
3.514 |
0.000 |
0.000 |
y |
0.000 |
3.871 |
0.000 |
z |
0.000 |
0.000 |
3.905 |
<r2> (average value of r
2) Å
2
<r2> |
136.830 |
(<r2>)1/2 |
11.697 |