Vibrational Frequencies calculated at LSDA/aug-cc-pVDZ
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 |
838 |
829 |
88.51 |
|
|
|
2 |
A1 |
563 |
556 |
3.98 |
|
|
|
3 |
A1 |
448 |
443 |
14.94 |
|
|
|
4 |
A1 |
186 |
184 |
0.65 |
|
|
|
5 |
A2 |
396 |
391 |
0.00 |
|
|
|
6 |
B1 |
819 |
810 |
165.71 |
|
|
|
7 |
B1 |
302 |
299 |
8.31 |
|
|
|
8 |
B2 |
776 |
767 |
572.88 |
|
|
|
9 |
B2 |
456 |
451 |
1.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2391.6 cm
-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 2364.6 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 LSDA/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.430 |
|
|
|
2 |
F |
-0.398 |
|
|
|
3 |
F |
-0.398 |
|
|
|
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 |
0.889 |
0.889 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.006 |
0.000 |
0.000 |
y |
0.000 |
-37.739 |
0.000 |
z |
0.000 |
0.000 |
-31.379 |
|
Traceless |
| x | y | z |
x |
2.553 |
0.000 |
0.000 |
y |
0.000 |
-6.047 |
0.000 |
z |
0.000 |
0.000 |
3.494 |
|
Polar |
3z2-r2 | 6.987 |
x2-y2 | 5.733 |
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 |
4.378 |
0.000 |
0.000 |
y |
0.000 |
5.662 |
0.000 |
z |
0.000 |
0.000 |
3.731 |
<r2> (average value of r
2) Å
2
<r2> |
111.202 |
(<r2>)1/2 |
10.545 |