Vibrational Frequencies calculated at PBEPBE/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 |
A |
677 |
672 |
75.22 |
|
|
|
2 |
A |
628 |
623 |
4.32 |
|
|
|
3 |
A |
284 |
281 |
1.32 |
|
|
|
4 |
A |
175 |
173 |
1.51 |
|
|
|
5 |
B |
634 |
629 |
231.83 |
|
|
|
6 |
B |
299 |
297 |
11.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1348.0 cm
-1
Scaled (by 0.9926) Zero Point Vibrational Energy (zpe) 1338.0 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 PBEPBE/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.245 |
|
|
|
2 |
S |
0.245 |
|
|
|
3 |
F |
-0.245 |
|
|
|
4 |
F |
-0.245 |
|
|
|
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 |
-1.437 |
1.437 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.302 |
-1.951 |
0.000 |
y |
-1.951 |
-36.778 |
0.000 |
z |
0.000 |
0.000 |
-34.902 |
|
Traceless |
| x | y | z |
x |
1.538 |
-1.951 |
0.000 |
y |
-1.951 |
-2.176 |
0.000 |
z |
0.000 |
0.000 |
0.638 |
|
Polar |
3z2-r2 | 1.276 |
x2-y2 | 2.476 |
xy | -1.951 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.350 |
-0.724 |
0.000 |
y |
-0.724 |
8.622 |
0.000 |
z |
0.000 |
0.000 |
4.458 |
<r2> (average value of r
2) Å
2
<r2> |
128.785 |
(<r2>)1/2 |
11.348 |