Vibrational Frequencies calculated at TPSSh/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 |
A1 |
1005 |
967 |
103.72 |
|
|
|
2 |
A1 |
619 |
596 |
23.81 |
|
|
|
3 |
A1 |
535 |
515 |
0.10 |
|
|
|
4 |
A1 |
368 |
354 |
26.29 |
|
|
|
5 |
A1 |
98 |
94 |
0.00 |
|
|
|
6 |
A2 |
360 |
346 |
0.00 |
|
|
|
7 |
B1 |
762 |
733 |
139.36 |
|
|
|
8 |
B1 |
367 |
353 |
20.45 |
|
|
|
9 |
B1 |
207 |
199 |
0.26 |
|
|
|
10 |
B2 |
791 |
761 |
225.76 |
|
|
|
11 |
B2 |
404 |
389 |
23.20 |
|
|
|
12 |
B2 |
335 |
322 |
1.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2925.0 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 2814.1 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.574 |
|
|
|
2 |
O |
-0.428 |
|
|
|
3 |
F |
-0.311 |
|
|
|
4 |
F |
-0.311 |
|
|
|
5 |
F |
-0.262 |
|
|
|
6 |
F |
-0.262 |
|
|
|
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 |
-0.201 |
0.201 |
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 |
4.223 |
0.000 |
0.000 |
y |
0.000 |
4.814 |
0.000 |
z |
0.000 |
0.000 |
4.734 |
<r2> (average value of r
2) Å
2
<r2> |
155.160 |
(<r2>)1/2 |
12.456 |