Vibrational Frequencies calculated at B3LYP/6-31+G**
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' |
1145 |
1104 |
269.75 |
1.48 |
0.75 |
0.86 |
2 |
A' |
598 |
576 |
13.69 |
17.86 |
0.08 |
0.14 |
3 |
A' |
460 |
443 |
0.81 |
1.99 |
0.55 |
0.71 |
4 |
A' |
282 |
272 |
0.01 |
4.96 |
0.60 |
0.75 |
5 |
A" |
897 |
865 |
335.40 |
2.69 |
0.75 |
0.86 |
6 |
A" |
376 |
363 |
0.18 |
2.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1878.6 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 1811.3 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.048 |
|
|
|
2 |
F |
-0.171 |
|
|
|
3 |
Cl |
0.110 |
|
|
|
4 |
Cl |
0.110 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.179 |
-0.464 |
0.000 |
0.497 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.265 |
0.535 |
0.000 |
y |
0.535 |
-36.300 |
0.000 |
z |
0.000 |
0.000 |
-34.419 |
|
Traceless |
| x | y | z |
x |
-0.905 |
0.535 |
0.000 |
y |
0.535 |
-0.958 |
0.000 |
z |
0.000 |
0.000 |
1.864 |
|
Polar |
3z2-r2 | 3.727 |
x2-y2 | 0.035 |
xy | 0.535 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.856 |
-0.319 |
0.000 |
y |
-0.319 |
4.966 |
0.000 |
z |
0.000 |
0.000 |
7.566 |
<r2> (average value of r
2) Å
2
<r2> |
130.206 |
(<r2>)1/2 |
11.411 |