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 |
A1 |
755 |
714 |
52.09 |
|
|
|
2 |
A1 |
547 |
518 |
0.63 |
|
|
|
3 |
A1 |
395 |
374 |
34.56 |
|
|
|
4 |
A1 |
96 |
91 |
0.64 |
|
|
|
5 |
A2 |
364 |
345 |
0.00 |
|
|
|
6 |
B1 |
788 |
746 |
102.18 |
|
|
|
7 |
B1 |
293 |
277 |
17.32 |
|
|
|
8 |
B2 |
803 |
760 |
319.85 |
|
|
|
9 |
B2 |
397 |
376 |
7.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2219.1 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 2100.6 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 |
1.449 |
|
|
|
2 |
F |
-0.407 |
|
|
|
3 |
F |
-0.407 |
|
|
|
4 |
F |
-0.317 |
|
|
|
5 |
F |
-0.317 |
|
|
|
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 |
2.091 |
2.091 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.345 |
0.000 |
0.000 |
y |
0.000 |
-39.577 |
0.000 |
z |
0.000 |
0.000 |
-30.033 |
|
Traceless |
| x | y | z |
x |
1.460 |
0.000 |
0.000 |
y |
0.000 |
-7.888 |
0.000 |
z |
0.000 |
0.000 |
6.428 |
|
Polar |
3z2-r2 | 12.856 |
x2-y2 | 6.232 |
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 |
3.719 |
0.000 |
0.000 |
y |
0.000 |
4.903 |
0.000 |
z |
0.000 |
0.000 |
2.162 |
<r2> (average value of r
2) Å
2
<r2> |
121.372 |
(<r2>)1/2 |
11.017 |