Vibrational Frequencies calculated at LSDA/cc-pV(T+d)Z
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 |
873 |
864 |
110.30 |
|
|
|
2 |
A1 |
562 |
556 |
4.41 |
|
|
|
3 |
A1 |
502 |
497 |
15.73 |
|
|
|
4 |
A1 |
215 |
212 |
0.51 |
|
|
|
5 |
A2 |
441 |
437 |
0.00 |
|
|
|
6 |
B1 |
841 |
832 |
169.81 |
|
|
|
7 |
B1 |
333 |
330 |
8.00 |
|
|
|
8 |
B2 |
767 |
759 |
559.73 |
|
|
|
9 |
B2 |
510 |
505 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2521.1 cm
-1
Scaled (by 0.9899) Zero Point Vibrational Energy (zpe) 2495.6 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/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.746 |
|
|
|
2 |
F |
-0.247 |
|
|
|
3 |
F |
-0.247 |
|
|
|
4 |
F |
-0.126 |
|
|
|
5 |
F |
-0.126 |
|
|
|
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 |
0.572 |
0.572 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.211 |
0.000 |
0.000 |
y |
0.000 |
-36.351 |
0.000 |
z |
0.000 |
0.000 |
-30.894 |
|
Traceless |
| x | y | z |
x |
2.411 |
0.000 |
0.000 |
y |
0.000 |
-5.298 |
0.000 |
z |
0.000 |
0.000 |
2.887 |
|
Polar |
3z2-r2 | 5.774 |
x2-y2 | 5.140 |
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 |
3.461 |
0.000 |
0.000 |
y |
0.000 |
4.428 |
0.000 |
z |
0.000 |
0.000 |
2.898 |
<r2> (average value of r
2) Å
2
<r2> |
105.708 |
(<r2>)1/2 |
10.281 |