Vibrational Frequencies calculated at wB97X-D/6-31G*
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 |
1401 |
1329 |
231.93 |
|
|
|
2 |
A1 |
788 |
748 |
51.21 |
|
|
|
3 |
A1 |
626 |
593 |
2.27 |
|
|
|
4 |
A1 |
543 |
515 |
28.19 |
|
|
|
5 |
A1 |
158 |
150 |
0.00 |
|
|
|
6 |
A2 |
535 |
507 |
0.00 |
|
|
|
7 |
B1 |
931 |
883 |
250.52 |
|
|
|
8 |
B1 |
541 |
513 |
23.83 |
|
|
|
9 |
B1 |
272 |
258 |
0.25 |
|
|
|
10 |
B2 |
900 |
853 |
439.73 |
|
|
|
11 |
B2 |
610 |
578 |
31.81 |
|
|
|
12 |
B2 |
522 |
495 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3912.6 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 3711.1 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.536 |
|
|
|
2 |
O |
-0.413 |
|
|
|
3 |
F |
-0.317 |
|
|
|
4 |
F |
-0.317 |
|
|
|
5 |
F |
-0.244 |
|
|
|
6 |
F |
-0.244 |
|
|
|
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 |
-1.156 |
1.156 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.553 |
0.000 |
0.000 |
y |
0.000 |
-38.965 |
0.000 |
z |
0.000 |
0.000 |
-38.712 |
|
Traceless |
| x | y | z |
x |
3.285 |
0.000 |
0.000 |
y |
0.000 |
-1.832 |
0.000 |
z |
0.000 |
0.000 |
-1.453 |
|
Polar |
3z2-r2 | -2.906 |
x2-y2 | 3.411 |
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 |
3.277 |
0.000 |
0.000 |
y |
0.000 |
3.485 |
0.000 |
z |
0.000 |
0.000 |
3.650 |
<r2> (average value of r
2) Å
2
<r2> |
130.653 |
(<r2>)1/2 |
11.430 |