Vibrational Frequencies calculated at PBE1PBE/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' |
1099 |
970 |
25.90 |
|
|
|
2 |
A' |
791 |
698 |
27.44 |
|
|
|
3 |
A' |
392 |
346 |
16.67 |
|
|
|
4 |
A' |
271 |
239 |
2.33 |
|
|
|
5 |
A" |
728 |
642 |
44.88 |
|
|
|
6 |
A" |
300 |
265 |
4.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1790.7 cm
-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 1579.5 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 PBE1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.652 |
|
|
|
2 |
O |
-0.333 |
|
|
|
3 |
F |
-0.159 |
|
|
|
4 |
F |
-0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.699 |
0.483 |
0.000 |
1.767 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.210 |
1.878 |
0.000 |
y |
1.878 |
-24.253 |
0.000 |
z |
0.000 |
0.000 |
-24.060 |
|
Traceless |
| x | y | z |
x |
-1.053 |
1.878 |
0.000 |
y |
1.878 |
0.382 |
0.000 |
z |
0.000 |
0.000 |
0.672 |
|
Polar |
3z2-r2 | 1.343 |
x2-y2 | -0.957 |
xy | 1.878 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.682 |
-0.873 |
0.000 |
y |
-0.873 |
1.910 |
0.000 |
z |
0.000 |
0.000 |
2.071 |
<r2> (average value of r
2) Å
2
<r2> |
78.228 |
(<r2>)1/2 |
8.845 |