Vibrational Frequencies calculated at mPW1PW91/3-21G
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' |
717 |
684 |
123.16 |
|
|
|
2 |
A' |
521 |
497 |
41.38 |
|
|
|
3 |
A' |
292 |
279 |
11.92 |
|
|
|
4 |
A' |
234 |
224 |
4.38 |
|
|
|
5 |
A" |
708 |
675 |
62.36 |
|
|
|
6 |
A" |
194 |
185 |
1.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1332.6 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 1272.1 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.810 |
|
|
|
2 |
S |
-0.209 |
|
|
|
3 |
F |
-0.301 |
|
|
|
4 |
F |
-0.301 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.887 |
0.676 |
0.000 |
2.005 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.008 |
1.561 |
0.000 |
y |
1.561 |
-37.689 |
0.000 |
z |
0.000 |
0.000 |
-37.338 |
|
Traceless |
| x | y | z |
x |
1.506 |
1.561 |
0.000 |
y |
1.561 |
-1.016 |
0.000 |
z |
0.000 |
0.000 |
-0.489 |
|
Polar |
3z2-r2 | -0.979 |
x2-y2 | 1.681 |
xy | 1.561 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.407 |
-2.975 |
0.000 |
y |
-2.975 |
4.535 |
0.000 |
z |
0.000 |
0.000 |
3.413 |
<r2> (average value of r
2) Å
2
<r2> |
124.866 |
(<r2>)1/2 |
11.174 |