Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
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 |
846 |
816 |
150.13 |
|
|
|
2 |
A1 |
503 |
486 |
44.80 |
|
|
|
3 |
A1 |
232 |
224 |
28.64 |
|
|
|
4 |
B1 |
262 |
253 |
80.68 |
|
|
|
5 |
B2 |
979 |
945 |
122.58 |
|
|
|
6 |
B2 |
188 |
181 |
11.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1504.8 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1452.2 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 B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.734 |
|
|
|
2 |
Cl |
-0.171 |
|
|
|
3 |
F |
-0.281 |
|
|
|
4 |
F |
-0.281 |
|
|
|
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 |
0.197 |
0.197 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
134.065 |
(<r2>)1/2 |
11.579 |