Vibrational Frequencies calculated at SVWN/6-311G*
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' |
794 |
786 |
93.56 |
|
|
|
2 |
A' |
548 |
542 |
5.25 |
|
|
|
3 |
A' |
322 |
319 |
12.68 |
|
|
|
4 |
A' |
70 |
69 |
9.38 |
|
|
|
5 |
A" |
705 |
698 |
369.84 |
|
|
|
6 |
A" |
421 |
417 |
1.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1429.6 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 1415.9 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 SVWN/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.903 |
|
|
|
2 |
F |
-0.248 |
|
|
|
3 |
F |
-0.328 |
|
|
|
4 |
F |
-0.328 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.710 |
-0.583 |
0.000 |
0.919 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.713 |
-0.293 |
0.000 |
y |
-0.293 |
-25.913 |
0.000 |
z |
0.000 |
0.000 |
-32.862 |
|
Traceless |
| x | y | z |
x |
2.674 |
-0.293 |
0.000 |
y |
-0.293 |
3.874 |
0.000 |
z |
0.000 |
0.000 |
-6.548 |
|
Polar |
3z2-r2 | -13.097 |
x2-y2 | -0.800 |
xy | -0.293 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.664 |
0.329 |
0.000 |
y |
0.329 |
1.974 |
0.000 |
z |
0.000 |
0.000 |
4.839 |
<r2> (average value of r
2) Å
2
<r2> |
86.948 |
(<r2>)1/2 |
9.325 |