Vibrational Frequencies calculated at B97D3/6-311G**
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 |
1178 |
1161 |
146.11 |
|
|
|
2 |
A1 |
728 |
717 |
132.47 |
|
|
|
3 |
A1 |
482 |
475 |
17.03 |
|
|
|
4 |
A1 |
329 |
324 |
0.03 |
|
|
|
5 |
A2 |
337 |
332 |
0.00 |
|
|
|
6 |
B1 |
772 |
761 |
239.19 |
|
|
|
7 |
B1 |
470 |
463 |
12.51 |
|
|
|
8 |
B2 |
1419 |
1398 |
244.52 |
|
|
|
9 |
B2 |
481 |
474 |
31.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3097.3 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 3053.0 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.248 |
|
|
|
2 |
O |
-0.369 |
|
|
|
3 |
O |
-0.369 |
|
|
|
4 |
F |
-0.255 |
|
|
|
5 |
F |
-0.255 |
|
|
|
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 |
-0.466 |
0.466 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.424 |
0.000 |
0.000 |
y |
0.000 |
-35.860 |
0.000 |
z |
0.000 |
0.000 |
-33.857 |
|
Traceless |
| x | y | z |
x |
2.435 |
0.000 |
0.000 |
y |
0.000 |
-2.720 |
0.000 |
z |
0.000 |
0.000 |
0.285 |
|
Polar |
3z2-r2 | 0.570 |
x2-y2 | 3.437 |
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 |
3.028 |
0.000 |
0.000 |
y |
0.000 |
4.016 |
0.000 |
z |
0.000 |
0.000 |
3.371 |
<r2> (average value of r
2) Å
2
<r2> |
99.239 |
(<r2>)1/2 |
9.962 |