Vibrational Frequencies calculated at HF/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 |
793 |
715 |
88.56 |
40.17 |
0.64 |
0.78 |
2 |
A1 |
427 |
385 |
0.16 |
21.36 |
0.00 |
0.00 |
3 |
A1 |
226 |
204 |
1.07 |
9.45 |
0.37 |
0.54 |
4 |
E |
801 |
723 |
95.34 |
16.12 |
0.75 |
0.86 |
4 |
E |
801 |
723 |
95.34 |
16.12 |
0.75 |
0.86 |
5 |
E |
307 |
277 |
0.00 |
4.88 |
0.75 |
0.86 |
5 |
E |
307 |
277 |
0.00 |
4.88 |
0.75 |
0.86 |
6 |
E |
187 |
169 |
0.05 |
3.34 |
0.75 |
0.86 |
6 |
E |
187 |
169 |
0.05 |
3.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2017.1 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1820.7 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.526 |
|
|
|
2 |
I |
0.245 |
|
|
|
3 |
Cl |
0.094 |
|
|
|
4 |
Cl |
0.094 |
|
|
|
5 |
Cl |
0.094 |
|
|
|
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 |
1.126 |
1.126 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-73.174 |
0.000 |
0.000 |
y |
0.000 |
-73.174 |
0.000 |
z |
0.000 |
0.000 |
-69.768 |
|
Traceless |
| x | y | z |
x |
-1.703 |
0.000 |
0.000 |
y |
0.000 |
-1.703 |
0.000 |
z |
0.000 |
0.000 |
3.406 |
|
Polar |
3z2-r2 | 6.812 |
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 |
8.586 |
0.000 |
0.000 |
y |
0.000 |
8.586 |
0.000 |
z |
0.000 |
0.000 |
11.075 |
<r2> (average value of r
2) Å
2
<r2> |
394.368 |
(<r2>)1/2 |
19.859 |