Vibrational Frequencies calculated at HF/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 |
A' |
980 |
885 |
100.32 |
|
|
|
2 |
A' |
707 |
638 |
18.45 |
|
|
|
3 |
A' |
416 |
375 |
30.14 |
|
|
|
4 |
A' |
251 |
227 |
14.95 |
|
|
|
5 |
A" |
872 |
788 |
395.33 |
|
|
|
6 |
A" |
505 |
456 |
9.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1866.0 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1684.2 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.251 |
|
|
|
2 |
F |
-0.371 |
|
|
|
3 |
F |
-0.440 |
|
|
|
4 |
F |
-0.440 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.114 |
-0.847 |
0.000 |
1.399 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.370 |
-0.145 |
0.000 |
y |
-0.145 |
-24.867 |
0.000 |
z |
0.000 |
0.000 |
-32.525 |
|
Traceless |
| x | y | z |
x |
2.326 |
-0.145 |
0.000 |
y |
-0.145 |
4.581 |
0.000 |
z |
0.000 |
0.000 |
-6.907 |
|
Polar |
3z2-r2 | -13.814 |
x2-y2 | -1.503 |
xy | -0.145 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.060 |
-0.028 |
0.000 |
y |
-0.028 |
1.424 |
0.000 |
z |
0.000 |
0.000 |
3.141 |
<r2> (average value of r
2) Å
2
<r2> |
80.882 |
(<r2>)1/2 |
8.993 |