Vibrational Frequencies calculated at B3PW91/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
757 |
725 |
45.99 |
|
|
|
2 |
A' |
550 |
527 |
9.92 |
|
|
|
3 |
A' |
241 |
231 |
18.61 |
|
|
|
4 |
A' |
189 |
181 |
12.65 |
|
|
|
5 |
A" |
662 |
634 |
172.14 |
|
|
|
6 |
A" |
320 |
306 |
2.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1359.0 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 1301.5 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 B3PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.076 |
|
|
|
2 |
F |
-0.331 |
|
|
|
3 |
F |
-0.372 |
|
|
|
4 |
F |
-0.372 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.347 |
1.171 |
0.000 |
1.785 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.017 |
0.384 |
0.000 |
y |
0.384 |
-25.641 |
0.000 |
z |
0.000 |
0.000 |
-33.775 |
|
Traceless |
| x | y | z |
x |
2.691 |
0.384 |
0.000 |
y |
0.384 |
4.755 |
0.000 |
z |
0.000 |
0.000 |
-7.446 |
|
Polar |
3z2-r2 | -14.892 |
x2-y2 | -1.376 |
xy | 0.384 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.936 |
0.033 |
0.000 |
y |
0.033 |
1.578 |
0.000 |
z |
0.000 |
0.000 |
5.440 |
<r2> (average value of r
2) Å
2
<r2> |
95.214 |
(<r2>)1/2 |
9.758 |