Vibrational Frequencies calculated at M06-2X/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 |
938 |
891 |
111.47 |
9.37 |
0.00 |
0.00 |
| 2 |
A1 |
630 |
599 |
2.89 |
8.11 |
0.48 |
0.65 |
| 3 |
A1 |
527 |
501 |
27.95 |
1.13 |
0.38 |
0.55 |
| 4 |
A1 |
209 |
199 |
0.48 |
0.32 |
0.74 |
0.85 |
| 5 |
A2 |
470 |
446 |
0.00 |
1.08 |
0.75 |
0.86 |
| 6 |
B1 |
924 |
878 |
160.68 |
3.88 |
0.75 |
0.86 |
| 7 |
B1 |
362 |
344 |
12.01 |
0.08 |
0.75 |
0.86 |
| 8 |
B2 |
858 |
815 |
564.34 |
1.15 |
0.75 |
0.86 |
| 9 |
B2 |
536 |
509 |
5.41 |
0.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2726.1 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 2590.9 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 M06-2X/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
1.392 |
|
|
|
| 2 |
F |
-0.404 |
|
|
|
| 3 |
F |
-0.404 |
|
|
|
| 4 |
F |
-0.292 |
|
|
|
| 5 |
F |
-0.292 |
|
|
|
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 |
0.943 |
0.943 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-30.763 |
0.000 |
0.000 |
| y |
0.000 |
-36.407 |
0.000 |
| z |
0.000 |
0.000 |
-30.101 |
|
| Traceless |
| | x | y | z |
| x |
2.490 |
0.000 |
0.000 |
| y |
0.000 |
-5.975 |
0.000 |
| z |
0.000 |
0.000 |
3.484 |
|
| Polar |
| 3z2-r2 | 6.969 |
| x2-y2 | 5.643 |
| 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 |
3.133 |
0.000 |
0.000 |
| y |
0.000 |
3.835 |
0.000 |
| z |
0.000 |
0.000 |
2.474 |
<r2> (average value of r
2) Å
2
| <r2> |
105.731 |
| (<r2>)1/2 |
10.283 |