Vibrational Frequencies calculated at TPSSh/6-31G
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' |
1108 |
1066 |
221.53 |
1.63 |
0.60 |
0.75 |
2 |
A' |
550 |
529 |
24.08 |
23.79 |
0.09 |
0.17 |
3 |
A' |
421 |
405 |
2.34 |
7.51 |
0.39 |
0.56 |
4 |
A' |
254 |
244 |
0.16 |
8.98 |
0.60 |
0.75 |
5 |
A" |
797 |
767 |
338.83 |
4.85 |
0.75 |
0.86 |
6 |
A" |
339 |
326 |
0.02 |
5.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1734.2 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1668.4 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 TPSSh/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.022 |
|
|
|
2 |
F |
-0.229 |
|
|
|
3 |
Cl |
0.126 |
|
|
|
4 |
Cl |
0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.114 |
-0.252 |
0.000 |
0.277 |
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 |
2.136 |
-0.531 |
0.000 |
y |
-0.531 |
3.783 |
0.000 |
z |
0.000 |
0.000 |
7.116 |
<r2> (average value of r
2) Å
2
<r2> |
138.244 |
(<r2>)1/2 |
11.758 |