Vibrational Frequencies calculated at B3LYP/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 |
A1 |
1056 |
1016 |
445.51 |
1.41 |
0.41 |
0.59 |
2 |
A1 |
719 |
692 |
79.11 |
5.19 |
0.01 |
0.02 |
3 |
A1 |
428 |
412 |
2.49 |
7.62 |
0.36 |
0.53 |
4 |
E |
1270 |
1222 |
241.65 |
0.47 |
0.75 |
0.86 |
4 |
E |
1270 |
1222 |
241.64 |
0.47 |
0.75 |
0.86 |
5 |
E |
527 |
507 |
6.73 |
1.74 |
0.75 |
0.86 |
5 |
E |
527 |
507 |
6.73 |
1.74 |
0.75 |
0.86 |
6 |
E |
322 |
310 |
0.31 |
2.06 |
0.75 |
0.86 |
6 |
E |
322 |
310 |
0.31 |
2.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3220.5 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 3098.1 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.734 |
|
|
|
2 |
Cl |
0.029 |
|
|
|
3 |
F |
-0.254 |
|
|
|
4 |
F |
-0.254 |
|
|
|
5 |
F |
-0.254 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.156 |
0.156 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.226 |
0.000 |
0.000 |
y |
0.000 |
-33.226 |
0.000 |
z |
0.000 |
0.000 |
-31.617 |
|
Traceless |
| x | y | z |
x |
-0.805 |
0.000 |
0.000 |
y |
0.000 |
-0.805 |
0.000 |
z |
0.000 |
0.000 |
1.610 |
|
Polar |
3z2-r2 | 3.220 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.271 |
0.000 |
0.000 |
y |
0.000 |
2.271 |
0.000 |
z |
0.000 |
0.000 |
3.893 |
<r2> (average value of r
2) Å
2
<r2> |
117.932 |
(<r2>)1/2 |
10.860 |