 Figure 1. Optimized Geometry from 6-31G Theory |
Optimized
(lowest energy) bond length using 6-31G theory most closely matched
literature values. HCl has a dipole moment of 1.08 Debye. |
Table 1. Calculated Bond Order, Bond
Length, and Dipole Moment Data
| Theory |
Bond
Order |
Bond
Length (Angstroms) |
Dipole |
| 6-31G |
.922 |
1.295 |
1.876 |
| 6-21G |
.925 |
1.284 |
1.869 |
| AMI |
N/A |
1.283 |
1.384 |
| Literature
Val. |
1 |
1.275 |
1.08 |
 Figure 2. Highest Occupied Molecular Orbital |
3-Dimensional
representation of the highest occupied molecular orbital (HOMO). This
is a non-bonding p-orbital for HCl. |
 Figure 3. Lowest Unoccupied Molecular Orbital |
3-Dimensional
representation of the lowest unoccupied molecular orbital (LUMO). The
LUMO is an anti-bonding orbital consisting of a Cl p-orbital and H
s-orbital. |
 Figure 4. Potential Energy Curves for HCl Bond Lengths Created with Igor |
The
calculation using the 6-31G theory exhibits the deepest energy well,
and is therefore the best fit. 6-31G has the largest basis set and
produces the lowest energy well because it incorporates the most
parameters. 3-21G has the smallest basis set and produces the highest
energy well. |