Vibrational Frequencies calculated at HF/6-311G*
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 |
978 |
884 |
157.98 |
9.45 |
0.00 |
0.00 |
2 |
A1 |
603 |
545 |
6.77 |
10.80 |
0.43 |
0.61 |
3 |
A1 |
582 |
526 |
43.84 |
1.40 |
0.61 |
0.76 |
4 |
A1 |
247 |
223 |
1.36 |
0.24 |
0.73 |
0.84 |
5 |
A2 |
511 |
462 |
0.00 |
1.04 |
0.75 |
0.86 |
6 |
B1 |
964 |
872 |
201.22 |
4.66 |
0.75 |
0.86 |
7 |
B1 |
394 |
356 |
20.80 |
0.13 |
0.75 |
0.86 |
8 |
B2 |
763 |
690 |
765.83 |
1.45 |
0.75 |
0.86 |
9 |
B2 |
585 |
529 |
2.01 |
0.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2812.0 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 2543.2 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.591 |
|
|
|
2 |
F |
-0.468 |
|
|
|
3 |
F |
-0.468 |
|
|
|
4 |
F |
-0.328 |
|
|
|
5 |
F |
-0.328 |
|
|
|
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 |
1.175 |
1.175 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.733 |
0.000 |
0.000 |
y |
0.000 |
-39.394 |
0.000 |
z |
0.000 |
0.000 |
-30.818 |
|
Traceless |
| x | y | z |
x |
3.373 |
0.000 |
0.000 |
y |
0.000 |
-8.119 |
0.000 |
z |
0.000 |
0.000 |
4.745 |
|
Polar |
3z2-r2 | 9.491 |
x2-y2 | 7.661 |
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 |
2.749 |
0.000 |
0.000 |
y |
0.000 |
3.487 |
0.000 |
z |
0.000 |
0.000 |
1.995 |
<r2> (average value of r
2) Å
2
<r2> |
104.562 |
(<r2>)1/2 |
10.226 |