Vibrational Frequencies calculated at TPSSh/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 |
766 |
742 |
13.71 |
11.21 |
0.22 |
0.36 |
2 |
A1 |
286 |
277 |
6.64 |
2.72 |
0.73 |
0.84 |
3 |
B2 |
774 |
750 |
43.25 |
7.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 913.1 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 884.6 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 TPSSh/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.614 |
|
|
|
2 |
F |
-0.307 |
|
|
|
3 |
F |
-0.307 |
|
|
|
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 |
1.434 |
1.434 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.893 |
0.000 |
0.000 |
y |
0.000 |
3.057 |
0.000 |
z |
0.000 |
0.000 |
2.126 |
<r2> (average value of r
2) Å
2
<r2> |
54.770 |
(<r2>)1/2 |
7.401 |