Vibrational Frequencies calculated at LSDA/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 |
1405 |
1379 |
191.98 |
|
|
|
2 |
A1 |
796 |
782 |
32.86 |
|
|
|
3 |
A1 |
668 |
656 |
1.44 |
|
|
|
4 |
A1 |
526 |
517 |
31.84 |
|
|
|
5 |
A1 |
124 |
122 |
0.00 |
|
|
|
6 |
A2 |
526 |
517 |
0.00 |
|
|
|
7 |
B1 |
980 |
963 |
214.47 |
|
|
|
8 |
B1 |
525 |
516 |
27.08 |
|
|
|
9 |
B1 |
273 |
268 |
0.28 |
|
|
|
10 |
B2 |
976 |
959 |
345.55 |
|
|
|
11 |
B2 |
588 |
578 |
39.61 |
|
|
|
12 |
B2 |
498 |
489 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3943.7 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 3872.7 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 LSDA/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.239 |
|
|
|
2 |
O |
-0.341 |
|
|
|
3 |
F |
-0.251 |
|
|
|
4 |
F |
-0.251 |
|
|
|
5 |
F |
-0.197 |
|
|
|
6 |
F |
-0.197 |
|
|
|
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 |
-1.068 |
1.068 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.514 |
0.000 |
0.000 |
y |
0.000 |
-38.219 |
0.000 |
z |
0.000 |
0.000 |
-38.206 |
|
Traceless |
| x | y | z |
x |
2.698 |
0.000 |
0.000 |
y |
0.000 |
-1.359 |
0.000 |
z |
0.000 |
0.000 |
-1.339 |
|
Polar |
3z2-r2 | -2.678 |
x2-y2 | 2.705 |
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 |
2.633 |
0.000 |
0.000 |
y |
0.000 |
2.820 |
0.000 |
z |
0.000 |
0.000 |
2.935 |
<r2> (average value of r
2) Å
2
<r2> |
129.688 |
(<r2>)1/2 |
11.388 |