Vibrational Frequencies calculated at HF/6-31+G**
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 |
959 |
868 |
524.41 |
|
|
|
2 |
A1 |
781 |
706 |
13.93 |
|
|
|
3 |
A1 |
652 |
589 |
124.51 |
|
|
|
4 |
A1 |
450 |
407 |
0.85 |
|
|
|
5 |
B1 |
535 |
484 |
0.00 |
|
|
|
6 |
B2 |
706 |
638 |
0.00 |
|
|
|
7 |
B2 |
367 |
332 |
0.00 |
|
|
|
8 |
E |
1041 |
941 |
435.55 |
|
|
|
8 |
E |
1041 |
941 |
435.55 |
|
|
|
9 |
E |
616 |
557 |
26.29 |
|
|
|
9 |
E |
616 |
557 |
26.29 |
|
|
|
10 |
E |
471 |
426 |
1.36 |
|
|
|
10 |
E |
471 |
426 |
1.36 |
|
|
|
11 |
E |
288 |
260 |
0.01 |
|
|
|
11 |
E |
288 |
260 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4641.1 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 4196.5 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 HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
2.660 |
|
|
|
2 |
Cl |
0.066 |
|
|
|
3 |
F |
-0.513 |
|
|
|
4 |
F |
-0.513 |
|
|
|
5 |
F |
-0.513 |
|
|
|
6 |
F |
-0.513 |
|
|
|
7 |
F |
-0.672 |
|
|
|
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 |
0.790 |
0.790 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.669 |
0.000 |
0.000 |
y |
0.000 |
-51.669 |
0.000 |
z |
0.000 |
0.000 |
-49.092 |
|
Traceless |
| x | y | z |
x |
-1.288 |
0.000 |
0.000 |
y |
0.000 |
-1.288 |
0.000 |
z |
0.000 |
0.000 |
2.577 |
|
Polar |
3z2-r2 | 5.153 |
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 |
4.467 |
0.000 |
0.000 |
y |
0.000 |
4.467 |
0.000 |
z |
0.000 |
0.000 |
6.343 |
<r2> (average value of r
2) Å
2
<r2> |
207.719 |
(<r2>)1/2 |
14.412 |