Vibrational Frequencies calculated at PBEPBEultrafine/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 |
A' |
1017 |
1000 |
53.39 |
|
|
|
2 |
A' |
615 |
605 |
116.76 |
|
|
|
3 |
A' |
484 |
476 |
29.01 |
|
|
|
4 |
A' |
338 |
332 |
1.35 |
|
|
|
5 |
A" |
1157 |
1138 |
159.11 |
|
|
|
6 |
A" |
282 |
277 |
5.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1946.0 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 1913.9 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.135 |
|
|
|
2 |
F |
-0.322 |
|
|
|
3 |
O |
-0.407 |
|
|
|
4 |
O |
-0.407 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.424 |
1.046 |
0.000 |
1.767 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.038 |
1.593 |
0.000 |
y |
1.593 |
-27.811 |
0.000 |
z |
0.000 |
0.000 |
-29.788 |
|
Traceless |
| x | y | z |
x |
1.761 |
1.593 |
0.000 |
y |
1.593 |
0.602 |
0.000 |
z |
0.000 |
0.000 |
-2.363 |
|
Polar |
3z2-r2 | -4.727 |
x2-y2 | 0.772 |
xy | 1.593 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.075 |
-0.892 |
0.000 |
y |
-0.892 |
2.981 |
0.000 |
z |
0.000 |
0.000 |
4.378 |
<r2> (average value of r
2) Å
2
<r2> |
75.198 |
(<r2>)1/2 |
8.672 |