Vibrational Frequencies calculated at B2PLYP/3-21G*
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 |
835 |
835 |
35.32 |
10.27 |
0.19 |
0.32 |
2 |
A1 |
328 |
328 |
7.78 |
1.92 |
0.71 |
0.83 |
3 |
B2 |
850 |
850 |
72.48 |
7.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1006.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1006.0 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 B2PLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.593 |
|
|
|
2 |
F |
-0.297 |
|
|
|
3 |
F |
-0.297 |
|
|
|
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 |
1.292 |
1.292 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.452 |
0.000 |
0.000 |
y |
0.000 |
-22.692 |
0.000 |
z |
0.000 |
0.000 |
-20.699 |
|
Traceless |
| x | y | z |
x |
-0.756 |
0.000 |
0.000 |
y |
0.000 |
-1.117 |
0.000 |
z |
0.000 |
0.000 |
1.873 |
|
Polar |
3z2-r2 | 3.746 |
x2-y2 | 0.240 |
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 |
1.268 |
0.000 |
0.000 |
y |
0.000 |
2.705 |
0.000 |
z |
0.000 |
0.000 |
1.980 |
<r2> (average value of r
2) Å
2
<r2> |
50.992 |
(<r2>)1/2 |
7.141 |