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 |
1039 |
1002 |
58.35 |
|
|
|
2 |
A1 |
715 |
690 |
166.42 |
|
|
|
3 |
A1 |
521 |
503 |
0.05 |
|
|
|
4 |
E |
1293 |
1248 |
205.93 |
|
|
|
4 |
E |
1293 |
1248 |
205.99 |
|
|
|
5 |
E |
561 |
541 |
24.04 |
|
|
|
5 |
E |
561 |
541 |
24.04 |
|
|
|
6 |
E |
380 |
367 |
0.40 |
|
|
|
6 |
E |
380 |
367 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3371.6 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 3253.6 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 |
F |
-0.154 |
|
|
|
2 |
Cl |
0.811 |
|
|
|
3 |
O |
-0.219 |
|
|
|
4 |
O |
-0.219 |
|
|
|
5 |
O |
-0.219 |
|
|
|
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 |
-0.067 |
0.067 |
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> |
92.320 |
(<r2>)1/2 |
9.608 |