Vibrational Frequencies calculated at SVWN/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 |
876 |
860 |
93.21 |
|
|
|
2 |
A1 |
603 |
592 |
2.67 |
|
|
|
3 |
A1 |
477 |
468 |
17.00 |
|
|
|
4 |
A1 |
180 |
177 |
0.30 |
|
|
|
5 |
A2 |
429 |
421 |
0.00 |
|
|
|
6 |
B1 |
865 |
848 |
144.42 |
|
|
|
7 |
B1 |
325 |
319 |
7.95 |
|
|
|
8 |
B2 |
843 |
827 |
459.28 |
|
|
|
9 |
B2 |
489 |
480 |
3.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2543.2 cm
-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 2494.9 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.127 |
|
|
|
2 |
F |
-0.328 |
|
|
|
3 |
F |
-0.328 |
|
|
|
4 |
F |
-0.236 |
|
|
|
5 |
F |
-0.236 |
|
|
|
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 |
0.745 |
0.745 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.739 |
0.000 |
0.000 |
y |
0.000 |
-35.396 |
0.000 |
z |
0.000 |
0.000 |
-30.167 |
|
Traceless |
| x | y | z |
x |
2.043 |
0.000 |
0.000 |
y |
0.000 |
-4.944 |
0.000 |
z |
0.000 |
0.000 |
2.901 |
|
Polar |
3z2-r2 | 5.801 |
x2-y2 | 4.658 |
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 |
3.291 |
0.000 |
0.000 |
y |
0.000 |
4.123 |
0.000 |
z |
0.000 |
0.000 |
2.639 |
<r2> (average value of r
2) Å
2
<r2> |
106.757 |
(<r2>)1/2 |
10.332 |