Bond lengths of HCl were found using the Hamiltonians and ab initio levels
The experimental value for HCl is 1.275 Ň.1
HCl is a linear molecule.
The HOMO orbital is the highest energy molecular orbital occupied by electrons. From the model, it is seen that the HOMO orbital of HCl is non-bonding, and from this model a person can predict how a molecule will react.
Dipole moments at each level of theory for HCl, experimental 1.109 D2
|The vibrational frequency at the DZV level for HCl was calculated as 2897.419922 cm-1. The experimental value for HCl from the NIST website was 2990.9 cm-1.3|
The graphs below confirm the DVZ is the best level of theory. The graph on the left shows all three levels of theory with increasing theory level the potential energy gets lower. However, from the left graph, levels 631-G and DZV look the same. Looking at a closer view, the graph on the right, it shows that in fact DZV, which is the bigger basis set, has a lower potential. Click on graphs to enlarge.
Potential of bond stretching for the three ab initio levels of theory
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