Vibrational Frequencies calculated at HF/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 |
860 |
776 |
45.66 |
25.56 |
0.18 |
0.30 |
2 |
A1 |
316 |
285 |
13.08 |
2.86 |
0.73 |
0.84 |
3 |
B2 |
861 |
777 |
75.27 |
18.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1018.1 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 919.3 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.943 |
|
|
|
2 |
F |
-0.471 |
|
|
|
3 |
F |
-0.471 |
|
|
|
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 |
2.730 |
2.730 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.609 |
0.000 |
0.000 |
y |
0.000 |
-25.188 |
0.000 |
z |
0.000 |
0.000 |
-21.296 |
|
Traceless |
| x | y | z |
x |
0.633 |
0.000 |
0.000 |
y |
0.000 |
-3.236 |
0.000 |
z |
0.000 |
0.000 |
2.603 |
|
Polar |
3z2-r2 | 5.205 |
x2-y2 | 2.579 |
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 |
1.111 |
0.000 |
0.000 |
y |
0.000 |
3.214 |
0.000 |
z |
0.000 |
0.000 |
2.393 |
<r2> (average value of r
2) Å
2
<r2> |
53.855 |
(<r2>)1/2 |
7.339 |