Vibrational Frequencies calculated at B2PLYP/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 |
870 |
825 |
396.91 |
|
|
|
2 |
A1 |
695 |
660 |
2.78 |
|
|
|
3 |
A1 |
573 |
543 |
98.07 |
|
|
|
4 |
A1 |
384 |
365 |
3.88 |
|
|
|
5 |
B1 |
465 |
441 |
0.00 |
|
|
|
6 |
B2 |
645 |
612 |
0.00 |
|
|
|
7 |
B2 |
315 |
299 |
0.00 |
|
|
|
8 |
E |
951 |
902 |
328.61 |
|
|
|
8 |
E |
951 |
902 |
328.61 |
|
|
|
9 |
E |
535 |
507 |
17.14 |
|
|
|
9 |
E |
535 |
507 |
17.14 |
|
|
|
10 |
E |
409 |
388 |
1.81 |
|
|
|
10 |
E |
409 |
388 |
1.81 |
|
|
|
11 |
E |
247 |
235 |
0.08 |
|
|
|
11 |
E |
247 |
235 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4113.7 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 3904.7 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 B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.557 |
|
|
|
2 |
Cl |
-0.065 |
|
|
|
3 |
F |
-0.300 |
|
|
|
4 |
F |
-0.300 |
|
|
|
5 |
F |
-0.300 |
|
|
|
6 |
F |
-0.300 |
|
|
|
7 |
F |
-0.290 |
|
|
|
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 |
0.421 |
0.421 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.463 |
0.000 |
0.000 |
y |
0.000 |
-50.463 |
0.000 |
z |
0.000 |
0.000 |
-48.792 |
|
Traceless |
| x | y | z |
x |
-0.836 |
0.000 |
0.000 |
y |
0.000 |
-0.836 |
0.000 |
z |
0.000 |
0.000 |
1.671 |
|
Polar |
3z2-r2 | 3.342 |
x2-y2 | 0.000 |
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 |
4.183 |
0.000 |
0.000 |
y |
0.000 |
4.183 |
0.000 |
z |
0.000 |
0.000 |
6.438 |
<r2> (average value of r
2) Å
2
<r2> |
215.381 |
(<r2>)1/2 |
14.676 |