Vibrational Frequencies calculated at M06-2X/6-311G*
| 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 |
898 |
898 |
128.61 |
9.97 |
0.00 |
0.00 |
| 2 |
A1 |
579 |
579 |
4.03 |
10.49 |
0.48 |
0.65 |
| 3 |
A1 |
521 |
521 |
33.75 |
1.61 |
0.36 |
0.53 |
| 4 |
A1 |
217 |
217 |
0.92 |
0.41 |
0.74 |
0.85 |
| 5 |
A2 |
457 |
457 |
0.00 |
1.53 |
0.75 |
0.86 |
| 6 |
B1 |
874 |
874 |
178.41 |
4.85 |
0.75 |
0.86 |
| 7 |
B1 |
352 |
352 |
16.62 |
0.12 |
0.75 |
0.86 |
| 8 |
B2 |
768 |
768 |
618.26 |
1.38 |
0.75 |
0.86 |
| 9 |
B2 |
525 |
525 |
4.06 |
0.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2595.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2595.5 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
1.342 |
|
|
|
| 2 |
F |
-0.397 |
|
|
|
| 3 |
F |
-0.397 |
|
|
|
| 4 |
F |
-0.274 |
|
|
|
| 5 |
F |
-0.274 |
|
|
|
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 |
1.214 |
1.214 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.927 |
0.000 |
0.000 |
| y |
0.000 |
-38.757 |
0.000 |
| z |
0.000 |
0.000 |
-30.825 |
|
| Traceless |
| | x | y | z |
| x |
2.864 |
0.000 |
0.000 |
| y |
0.000 |
-7.381 |
0.000 |
| z |
0.000 |
0.000 |
4.516 |
|
| Polar |
| 3z2-r2 | 9.033 |
| x2-y2 | 6.830 |
| 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 |
2.974 |
0.000 |
0.000 |
| y |
0.000 |
3.885 |
0.000 |
| z |
0.000 |
0.000 |
2.252 |
<r2> (average value of r
2) Å
2
| <r2> |
107.592 |
| (<r2>)1/2 |
10.373 |