Vibrational Frequencies calculated at mPW1PW91/3-21G*
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' |
1060 |
1007 |
62.61 |
|
|
|
2 |
A' |
682 |
647 |
124.91 |
|
|
|
3 |
A' |
525 |
498 |
36.16 |
|
|
|
4 |
A' |
382 |
363 |
3.70 |
|
|
|
5 |
A" |
1233 |
1171 |
144.80 |
|
|
|
6 |
A" |
329 |
312 |
8.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2105.5 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 1999.4 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.148 |
|
|
|
2 |
F |
-0.306 |
|
|
|
3 |
O |
-0.421 |
|
|
|
4 |
O |
-0.421 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.393 |
1.440 |
0.000 |
2.003 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.719 |
1.747 |
0.000 |
y |
1.747 |
-27.462 |
0.000 |
z |
0.000 |
0.000 |
-30.396 |
|
Traceless |
| x | y | z |
x |
2.210 |
1.747 |
0.000 |
y |
1.747 |
1.096 |
0.000 |
z |
0.000 |
0.000 |
-3.306 |
|
Polar |
3z2-r2 | -6.612 |
x2-y2 | 0.742 |
xy | 1.747 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.356 |
-0.798 |
0.000 |
y |
-0.798 |
2.231 |
0.000 |
z |
0.000 |
0.000 |
3.507 |
<r2> (average value of r
2) Å
2
<r2> |
72.466 |
(<r2>)1/2 |
8.513 |