Vibrational Frequencies calculated at B3LYP/STO-3G
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' |
758 |
677 |
76.29 |
|
|
|
2 |
A' |
689 |
614 |
5.26 |
|
|
|
3 |
A' |
306 |
273 |
8.13 |
|
|
|
4 |
A' |
252 |
225 |
3.29 |
|
|
|
5 |
A" |
680 |
607 |
35.79 |
|
|
|
6 |
A" |
218 |
194 |
1.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1451.0 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 1294.9 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 B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.434 |
|
|
|
2 |
S |
-0.161 |
|
|
|
3 |
F |
-0.137 |
|
|
|
4 |
F |
-0.137 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.421 |
0.182 |
0.000 |
1.432 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.910 |
1.387 |
0.000 |
y |
1.387 |
-31.320 |
0.000 |
z |
0.000 |
0.000 |
-30.466 |
|
Traceless |
| x | y | z |
x |
-0.017 |
1.387 |
0.000 |
y |
1.387 |
-0.632 |
0.000 |
z |
0.000 |
0.000 |
0.649 |
|
Polar |
3z2-r2 | 1.298 |
x2-y2 | 0.410 |
xy | 1.387 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.471 |
-2.048 |
0.000 |
y |
-2.048 |
2.845 |
0.000 |
z |
0.000 |
0.000 |
2.260 |
<r2> (average value of r
2) Å
2
<r2> |
117.988 |
(<r2>)1/2 |
10.862 |