Vibrational Frequencies calculated at B3LYP/CEP-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' |
1008 |
973 |
62.93 |
|
|
|
2 |
A' |
607 |
587 |
158.30 |
|
|
|
3 |
A' |
493 |
476 |
34.96 |
|
|
|
4 |
A' |
353 |
341 |
1.67 |
|
|
|
5 |
A" |
1138 |
1099 |
179.44 |
|
|
|
6 |
A" |
304 |
293 |
8.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1951.3 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 1884.4 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 B3LYP/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.793 |
|
|
|
2 |
F |
-0.298 |
|
|
|
3 |
O |
-0.247 |
|
|
|
4 |
O |
-0.247 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.830 |
1.111 |
0.000 |
2.141 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.200 |
1.962 |
0.000 |
y |
1.962 |
-27.841 |
0.000 |
z |
0.000 |
0.000 |
-29.868 |
|
Traceless |
| x | y | z |
x |
1.655 |
1.962 |
0.000 |
y |
1.962 |
0.693 |
0.000 |
z |
0.000 |
0.000 |
-2.348 |
|
Polar |
3z2-r2 | -4.695 |
x2-y2 | 0.641 |
xy | 1.962 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.246 |
-1.058 |
0.000 |
y |
-1.058 |
3.072 |
0.000 |
z |
0.000 |
0.000 |
4.570 |
<r2> (average value of r
2) Å
2
<r2> |
60.874 |
(<r2>)1/2 |
7.802 |