Vibrational Frequencies calculated at B1B95/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
697 |
669 |
77.52 |
|
|
|
2 |
A |
602 |
578 |
1.11 |
|
|
|
3 |
A |
278 |
267 |
1.26 |
|
|
|
4 |
A |
184 |
177 |
4.31 |
|
|
|
5 |
B |
665 |
639 |
201.00 |
|
|
|
6 |
B |
310 |
298 |
16.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1368.3 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 1313.7 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.345 |
|
|
|
2 |
S |
0.345 |
|
|
|
3 |
F |
-0.345 |
|
|
|
4 |
F |
-0.345 |
|
|
|
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 |
-1.997 |
1.997 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.521 |
-2.407 |
0.000 |
y |
-2.407 |
-38.249 |
0.000 |
z |
0.000 |
0.000 |
-35.274 |
|
Traceless |
| x | y | z |
x |
2.240 |
-2.407 |
0.000 |
y |
-2.407 |
-3.351 |
0.000 |
z |
0.000 |
0.000 |
1.111 |
|
Polar |
3z2-r2 | 2.221 |
x2-y2 | 3.728 |
xy | -2.407 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.564 |
-0.841 |
0.000 |
y |
-0.841 |
7.716 |
0.000 |
z |
0.000 |
0.000 |
3.576 |
<r2> (average value of r
2) Å
2
<r2> |
126.559 |
(<r2>)1/2 |
11.250 |