Vibrational Frequencies calculated at B3PW91/6-311G**
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 |
839 |
808 |
119.92 |
|
|
|
2 |
A1 |
540 |
520 |
3.46 |
|
|
|
3 |
A1 |
484 |
466 |
25.03 |
|
|
|
4 |
A1 |
200 |
193 |
1.01 |
|
|
|
5 |
A2 |
427 |
412 |
0.00 |
|
|
|
6 |
B1 |
812 |
782 |
173.73 |
|
|
|
7 |
B1 |
324 |
312 |
13.19 |
|
|
|
8 |
B2 |
732 |
705 |
572.35 |
|
|
|
9 |
B2 |
490 |
472 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2424.1 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2334.6 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.277 |
|
|
|
2 |
F |
-0.376 |
|
|
|
3 |
F |
-0.376 |
|
|
|
4 |
F |
-0.262 |
|
|
|
5 |
F |
-0.262 |
|
|
|
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 |
1.099 |
1.099 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.818 |
0.000 |
0.000 |
y |
0.000 |
-38.398 |
0.000 |
z |
0.000 |
0.000 |
-30.734 |
|
Traceless |
| x | y | z |
x |
2.748 |
0.000 |
0.000 |
y |
0.000 |
-7.122 |
0.000 |
z |
0.000 |
0.000 |
4.374 |
|
Polar |
3z2-r2 | 8.747 |
x2-y2 | 6.580 |
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 |
3.109 |
0.000 |
0.000 |
y |
0.000 |
4.160 |
0.000 |
z |
0.000 |
0.000 |
2.352 |
<r2> (average value of r
2) Å
2
<r2> |
109.719 |
(<r2>)1/2 |
10.475 |