Vibrational Frequencies calculated at TPSSh/6-31+G**
| 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 |
874 |
841 |
0.00 |
|
|
|
| 2 |
A1 |
645 |
621 |
0.00 |
|
|
|
| 3 |
A1 |
571 |
549 |
0.00 |
|
|
|
| 4 |
A1 |
204 |
196 |
0.00 |
|
|
|
| 5 |
B1 |
85 |
82 |
0.00 |
|
|
|
| 6 |
B2 |
792 |
762 |
631.68 |
|
|
|
| 7 |
B2 |
628 |
604 |
3.10 |
|
|
|
| 8 |
B2 |
486 |
468 |
269.88 |
|
|
|
| 9 |
E1 |
906 |
872 |
653.98 |
|
|
|
| 9 |
E1 |
906 |
872 |
653.98 |
|
|
|
| 10 |
E1 |
505 |
486 |
16.93 |
|
|
|
| 10 |
E1 |
505 |
486 |
16.93 |
|
|
|
| 11 |
E1 |
364 |
350 |
1.29 |
|
|
|
| 11 |
E1 |
364 |
350 |
1.29 |
|
|
|
| 12 |
E1 |
153 |
148 |
0.22 |
|
|
|
| 12 |
E1 |
153 |
148 |
0.22 |
|
|
|
| 13 |
E2 |
597 |
574 |
0.00 |
|
|
|
| 13 |
E2 |
597 |
574 |
0.00 |
|
|
|
| 14 |
E2 |
443 |
426 |
0.00 |
|
|
|
| 14 |
E2 |
443 |
426 |
0.00 |
|
|
|
| 15 |
E2 |
297 |
286 |
0.00 |
|
|
|
| 15 |
E2 |
297 |
286 |
0.00 |
|
|
|
| 16 |
E3 |
836 |
805 |
0.00 |
|
|
|
| 16 |
E3 |
836 |
805 |
0.00 |
|
|
|
| 17 |
E3 |
512 |
492 |
0.00 |
|
|
|
| 17 |
E3 |
512 |
492 |
0.00 |
|
|
|
| 18 |
E3 |
373 |
359 |
0.00 |
|
|
|
| 18 |
E3 |
373 |
359 |
0.00 |
|
|
|
| 19 |
E3 |
215 |
207 |
0.00 |
|
|
|
| 19 |
E3 |
215 |
207 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7341.7 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 7066.4 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
2.109 |
|
|
|
| 2 |
S |
2.109 |
|
|
|
| 3 |
F |
-0.404 |
|
|
|
| 4 |
F |
-0.404 |
|
|
|
| 5 |
F |
-0.404 |
|
|
|
| 6 |
F |
-0.404 |
|
|
|
| 7 |
F |
-0.495 |
|
|
|
| 8 |
F |
-0.404 |
|
|
|
| 9 |
F |
-0.404 |
|
|
|
| 10 |
F |
-0.404 |
|
|
|
| 11 |
F |
-0.404 |
|
|
|
| 12 |
F |
-0.495 |
|
|
|
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 |
0.000 |
0.000 |
| 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 |
8.374 |
0.000 |
0.000 |
| y |
0.000 |
8.374 |
0.000 |
| z |
0.000 |
0.000 |
11.047 |
<r2> (average value of r
2) Å
2
| <r2> |
520.350 |
| (<r2>)1/2 |
22.811 |