Vibrational Frequencies calculated at M06-2X/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
894 |
851 |
94.75 |
|
|
|
2 |
A' |
627 |
597 |
11.58 |
|
|
|
3 |
A' |
390 |
372 |
12.74 |
|
|
|
4 |
A' |
198 |
188 |
5.32 |
|
|
|
5 |
A" |
789 |
751 |
440.30 |
|
|
|
6 |
A" |
490 |
467 |
2.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1693.4 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 1612.8 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.621 |
|
|
|
2 |
F |
-0.119 |
|
|
|
3 |
F |
-0.251 |
|
|
|
4 |
F |
-0.251 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.490 |
-0.474 |
0.000 |
0.681 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.864 |
-0.045 |
0.000 |
y |
-0.045 |
-25.367 |
0.000 |
z |
0.000 |
0.000 |
-30.437 |
|
Traceless |
| x | y | z |
x |
2.038 |
-0.045 |
0.000 |
y |
-0.045 |
2.783 |
0.000 |
z |
0.000 |
0.000 |
-4.821 |
|
Polar |
3z2-r2 | -9.643 |
x2-y2 | -0.497 |
xy | -0.045 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.057 |
0.047 |
0.000 |
y |
0.047 |
2.561 |
0.000 |
z |
0.000 |
0.000 |
4.294 |
<r2> (average value of r
2) Å
2
<r2> |
81.635 |
(<r2>)1/2 |
9.035 |