Vibrational Frequencies calculated at LSDA/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1102 |
987 |
21.45 |
|
|
|
2 |
A' |
764 |
685 |
25.39 |
|
|
|
3 |
A' |
377 |
337 |
12.79 |
|
|
|
4 |
A' |
245 |
219 |
1.41 |
|
|
|
5 |
A" |
720 |
645 |
49.70 |
|
|
|
6 |
A" |
289 |
259 |
3.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1748.9 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 1566.1 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 LSDA/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.570 |
|
|
|
2 |
O |
-0.292 |
|
|
|
3 |
F |
-0.139 |
|
|
|
4 |
F |
-0.139 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.425 |
0.431 |
0.000 |
1.488 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.889 |
1.638 |
0.000 |
y |
1.638 |
-24.017 |
0.000 |
z |
0.000 |
0.000 |
-23.968 |
|
Traceless |
| x | y | z |
x |
-0.897 |
1.638 |
0.000 |
y |
1.638 |
0.411 |
0.000 |
z |
0.000 |
0.000 |
0.485 |
|
Polar |
3z2-r2 | 0.971 |
x2-y2 | -0.872 |
xy | 1.638 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.699 |
-0.868 |
0.000 |
y |
-0.868 |
1.905 |
0.000 |
z |
0.000 |
0.000 |
2.140 |
<r2> (average value of r
2) Å
2
<r2> |
79.372 |
(<r2>)1/2 |
8.909 |