Vibrational Frequencies calculated at TPSSh/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 |
683 |
662 |
196.35 |
6.01 |
0.26 |
0.41 |
2 |
A1 |
361 |
350 |
0.12 |
23.65 |
0.01 |
0.02 |
3 |
A1 |
201 |
194 |
0.72 |
11.11 |
0.49 |
0.66 |
4 |
E |
655 |
635 |
183.19 |
5.29 |
0.75 |
0.86 |
4 |
E |
655 |
635 |
183.17 |
5.29 |
0.75 |
0.86 |
5 |
E |
261 |
253 |
0.01 |
9.40 |
0.75 |
0.86 |
5 |
E |
261 |
253 |
0.01 |
9.40 |
0.75 |
0.86 |
6 |
E |
160 |
155 |
0.01 |
7.01 |
0.75 |
0.86 |
6 |
E |
160 |
155 |
0.01 |
7.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1698.5 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 1645.5 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.825 |
|
|
|
2 |
I |
0.374 |
|
|
|
3 |
Cl |
0.150 |
|
|
|
4 |
Cl |
0.150 |
|
|
|
5 |
Cl |
0.150 |
|
|
|
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 |
1.620 |
1.620 |
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 |
7.823 |
0.000 |
0.000 |
y |
0.000 |
7.823 |
0.000 |
z |
0.000 |
0.000 |
10.883 |
<r2> (average value of r
2) Å
2
<r2> |
416.248 |
(<r2>)1/2 |
20.402 |