Vibrational Frequencies calculated at mPW1PW91/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1055 |
999 |
80.36 |
|
|
|
2 |
A' |
715 |
677 |
86.66 |
|
|
|
3 |
A' |
379 |
359 |
32.12 |
|
|
|
4 |
A' |
239 |
226 |
4.37 |
|
|
|
5 |
A" |
686 |
650 |
106.17 |
|
|
|
6 |
A" |
279 |
264 |
6.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1676.5 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 1587.0 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 mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.245 |
|
|
|
2 |
O |
-0.523 |
|
|
|
3 |
F |
-0.361 |
|
|
|
4 |
F |
-0.361 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.189 |
1.589 |
0.000 |
2.705 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.959 |
3.009 |
0.000 |
y |
3.009 |
-29.033 |
0.000 |
z |
0.000 |
0.000 |
-29.767 |
|
Traceless |
| x | y | z |
x |
0.441 |
3.009 |
0.000 |
y |
3.009 |
0.330 |
0.000 |
z |
0.000 |
0.000 |
-0.771 |
|
Polar |
3z2-r2 | -1.542 |
x2-y2 | 0.074 |
xy | 3.009 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.053 |
-1.161 |
0.000 |
y |
-1.161 |
3.451 |
0.000 |
z |
0.000 |
0.000 |
3.415 |
<r2> (average value of r
2) Å
2
<r2> |
83.395 |
(<r2>)1/2 |
9.132 |