I have just made all the 58 derivatives of Benzene in Spartan, from 1 to 4 substituents. The substituent types are methoxy and methyl groups. When I performed a conformational search with Molecular mechanics (MM), the conformer showed up amazingly correct compared to experimental results.
How can that be, that MM is so accurate? How does MM take account for p-orbital conjugation effects with oxygen? Is it just mere luck? :-)