Vibrational Frequencies calculated at wB97X-D/3-21G*
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 |
1421 |
1347 |
230.75 |
|
|
|
2 |
A1 |
811 |
768 |
39.26 |
|
|
|
3 |
A1 |
672 |
637 |
2.85 |
|
|
|
4 |
A1 |
547 |
518 |
39.86 |
|
|
|
5 |
A1 |
138 |
131 |
0.03 |
|
|
|
6 |
A2 |
541 |
513 |
0.00 |
|
|
|
7 |
B1 |
981 |
930 |
243.04 |
|
|
|
8 |
B1 |
542 |
514 |
34.75 |
|
|
|
9 |
B1 |
279 |
264 |
0.36 |
|
|
|
10 |
B2 |
977 |
926 |
401.10 |
|
|
|
11 |
B2 |
617 |
585 |
49.78 |
|
|
|
12 |
B2 |
525 |
497 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4024.8 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 3814.7 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 wB97X-D/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.524 |
|
|
|
2 |
O |
-0.408 |
|
|
|
3 |
F |
-0.310 |
|
|
|
4 |
F |
-0.310 |
|
|
|
5 |
F |
-0.248 |
|
|
|
6 |
F |
-0.248 |
|
|
|
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 |
-1.091 |
1.091 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.683 |
0.000 |
0.000 |
y |
0.000 |
-38.951 |
0.000 |
z |
0.000 |
0.000 |
-38.627 |
|
Traceless |
| x | y | z |
x |
3.106 |
0.000 |
0.000 |
y |
0.000 |
-1.796 |
0.000 |
z |
0.000 |
0.000 |
-1.310 |
|
Polar |
3z2-r2 | -2.620 |
x2-y2 | 3.268 |
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 |
2.493 |
0.000 |
0.000 |
y |
0.000 |
2.665 |
0.000 |
z |
0.000 |
0.000 |
2.783 |
<r2> (average value of r
2) Å
2
<r2> |
130.115 |
(<r2>)1/2 |
11.407 |