Vibrational Frequencies calculated at B1B95/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 |
A' |
1295 |
1241 |
157.55 |
|
|
|
2 |
A' |
792 |
759 |
174.75 |
|
|
|
3 |
A' |
483 |
463 |
23.55 |
|
|
|
4 |
A' |
330 |
316 |
3.56 |
|
|
|
5 |
A" |
736 |
705 |
205.24 |
|
|
|
6 |
A" |
354 |
339 |
3.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1995.0 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 1911.1 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 B1B95/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.447 |
|
|
|
2 |
O |
-0.582 |
|
|
|
3 |
F |
-0.432 |
|
|
|
4 |
F |
-0.432 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.675 |
0.855 |
0.000 |
1.881 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.447 |
1.978 |
0.000 |
y |
1.978 |
-28.343 |
0.000 |
z |
0.000 |
0.000 |
-28.381 |
|
Traceless |
| x | y | z |
x |
-0.085 |
1.978 |
0.000 |
y |
1.978 |
0.071 |
0.000 |
z |
0.000 |
0.000 |
0.014 |
|
Polar |
3z2-r2 | 0.029 |
x2-y2 | -0.104 |
xy | 1.978 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.812 |
-0.646 |
0.000 |
y |
-0.646 |
4.087 |
0.000 |
z |
0.000 |
0.000 |
4.010 |
<r2> (average value of r
2) Å
2
<r2> |
74.490 |
(<r2>)1/2 |
8.631 |