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' |
875 |
831 |
71.24 |
|
|
|
2 |
A' |
634 |
602 |
8.81 |
|
|
|
3 |
A' |
352 |
334 |
15.69 |
|
|
|
4 |
A' |
187 |
178 |
7.22 |
|
|
|
5 |
A" |
814 |
773 |
272.11 |
|
|
|
6 |
A" |
435 |
413 |
4.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1648.4 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 1565.4 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 |
0.952 |
|
|
|
2 |
F |
-0.286 |
|
|
|
3 |
F |
-0.333 |
|
|
|
4 |
F |
-0.333 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.770 |
-0.596 |
0.000 |
0.974 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.055 |
-0.066 |
0.000 |
y |
-0.066 |
-24.896 |
0.000 |
z |
0.000 |
0.000 |
-30.826 |
|
Traceless |
| x | y | z |
x |
1.806 |
-0.066 |
0.000 |
y |
-0.066 |
3.545 |
0.000 |
z |
0.000 |
0.000 |
-5.350 |
|
Polar |
3z2-r2 | -10.701 |
x2-y2 | -1.159 |
xy | -0.066 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.284 |
0.051 |
0.000 |
y |
0.051 |
1.502 |
0.000 |
z |
0.000 |
0.000 |
3.740 |
<r2> (average value of r
2) Å
2
<r2> |
83.327 |
(<r2>)1/2 |
9.128 |