Vibrational Frequencies calculated at M06-2X/cc-pV(T+d)Z
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' |
786 |
786 |
337.51 |
|
|
|
2 |
A' |
747 |
747 |
56.99 |
|
|
|
3 |
A' |
421 |
421 |
6.21 |
|
|
|
4 |
A' |
343 |
343 |
11.94 |
|
|
|
5 |
A" |
736 |
736 |
155.94 |
|
|
|
6 |
A" |
270 |
270 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1652.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1652.0 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/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.643 |
|
|
|
2 |
S |
-0.195 |
|
|
|
3 |
F |
-0.224 |
|
|
|
4 |
F |
-0.224 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.728 |
0.798 |
0.000 |
1.079 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.826 |
0.189 |
0.000 |
y |
0.189 |
-36.312 |
0.000 |
z |
0.000 |
0.000 |
-36.158 |
|
Traceless |
| x | y | z |
x |
2.408 |
0.189 |
0.000 |
y |
0.189 |
-1.319 |
0.000 |
z |
0.000 |
0.000 |
-1.089 |
|
Polar |
3z2-r2 | -2.178 |
x2-y2 | 2.485 |
xy | 0.189 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.616 |
-1.878 |
0.000 |
y |
-1.878 |
5.288 |
0.000 |
z |
0.000 |
0.000 |
4.394 |
<r2> (average value of r
2) Å
2
<r2> |
108.092 |
(<r2>)1/2 |
10.397 |