Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVTZ
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' |
829 |
802 |
103.54 |
|
|
|
2 |
A' |
554 |
536 |
9.97 |
|
|
|
3 |
A' |
341 |
330 |
12.32 |
|
|
|
4 |
A' |
134 |
130 |
8.03 |
|
|
|
5 |
A" |
673 |
651 |
530.62 |
|
|
|
6 |
A" |
446 |
432 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1488.5 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1440.2 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.314 |
|
|
|
2 |
F |
-0.382 |
|
|
|
3 |
F |
-0.466 |
|
|
|
4 |
F |
-0.466 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.565 |
-0.530 |
0.000 |
0.775 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.843 |
-0.067 |
0.000 |
y |
-0.067 |
-26.191 |
0.000 |
z |
0.000 |
0.000 |
-33.126 |
|
Traceless |
| x | y | z |
x |
2.816 |
-0.067 |
0.000 |
y |
-0.067 |
3.794 |
0.000 |
z |
0.000 |
0.000 |
-6.609 |
|
Polar |
3z2-r2 | -13.219 |
x2-y2 | -0.652 |
xy | -0.067 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.819 |
0.134 |
0.000 |
y |
0.134 |
3.145 |
0.000 |
z |
0.000 |
0.000 |
5.693 |
<r2> (average value of r
2) Å
2
<r2> |
86.387 |
(<r2>)1/2 |
9.294 |