Vibrational Frequencies calculated at BLYP/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' |
704 |
699 |
14.89 |
|
|
|
2 |
A' |
449 |
446 |
42.19 |
|
|
|
3 |
A' |
305 |
302 |
16.10 |
|
|
|
4 |
A' |
211 |
209 |
5.53 |
|
|
|
5 |
A" |
751 |
746 |
38.59 |
|
|
|
6 |
A" |
163 |
162 |
3.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1292.0 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 1282.2 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.983 |
|
|
|
2 |
F |
-0.275 |
|
|
|
3 |
O |
-0.354 |
|
|
|
4 |
O |
-0.354 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.968 |
0.860 |
0.000 |
2.148 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.175 |
2.388 |
0.000 |
y |
2.388 |
-29.539 |
0.000 |
z |
0.000 |
0.000 |
-30.922 |
|
Traceless |
| x | y | z |
x |
2.056 |
2.388 |
0.000 |
y |
2.388 |
0.009 |
0.000 |
z |
0.000 |
0.000 |
-2.065 |
|
Polar |
3z2-r2 | -4.130 |
x2-y2 | 1.365 |
xy | 2.388 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.268 |
-1.770 |
0.000 |
y |
-1.770 |
3.651 |
0.000 |
z |
0.000 |
0.000 |
5.790 |
<r2> (average value of r
2) Å
2
<r2> |
94.878 |
(<r2>)1/2 |
9.741 |