Vibrational Frequencies calculated at B3LYP/6-31G**
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 |
868 |
834 |
100.87 |
|
|
|
2 |
A1 |
584 |
561 |
2.63 |
|
|
|
3 |
A1 |
487 |
468 |
20.62 |
|
|
|
4 |
A1 |
189 |
182 |
0.51 |
|
|
|
5 |
A2 |
435 |
418 |
0.00 |
|
|
|
6 |
B1 |
852 |
819 |
149.58 |
|
|
|
7 |
B1 |
330 |
317 |
9.83 |
|
|
|
8 |
B2 |
807 |
776 |
509.28 |
|
|
|
9 |
B2 |
496 |
476 |
1.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2524.2 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 2425.3 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.320 |
|
|
|
2 |
F |
-0.381 |
|
|
|
3 |
F |
-0.381 |
|
|
|
4 |
F |
-0.278 |
|
|
|
5 |
F |
-0.278 |
|
|
|
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 |
0.884 |
0.884 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.778 |
0.000 |
0.000 |
y |
0.000 |
-36.267 |
0.000 |
z |
0.000 |
0.000 |
-30.055 |
|
Traceless |
| x | y | z |
x |
2.384 |
0.000 |
0.000 |
y |
0.000 |
-5.850 |
0.000 |
z |
0.000 |
0.000 |
3.467 |
|
Polar |
3z2-r2 | 6.934 |
x2-y2 | 5.489 |
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 |
3.262 |
0.000 |
0.000 |
y |
0.000 |
4.099 |
0.000 |
z |
0.000 |
0.000 |
2.557 |
<r2> (average value of r
2) Å
2
<r2> |
108.407 |
(<r2>)1/2 |
10.412 |