Three (small) variations:
That's the final, relaxed, version you were asked to produce. Hope, your result is the same! This Class is now over. If you have constructed bananas, too bad! - don't wait to eat them.
I forget to attach the solution for B2H6. Can you furnish it ?
As of June 08, 2013, nobody has done this homework. I come to the conclusion, that either nobody has read this site to this rather hidden corner, or that (s)he has not been interested, or not motivated to do a little exploration beyond styrofoam Kimball or even Bent TS models of pure fantasy without scientific justification nor value.|
So here is my solution and two projections of the computed model. The protonated "double bonds" must overlap! Shame to HAB! Otherwise no reasonable molecule is possible.
This is in accord with an MP2/6-31G(d) optimization. The NBO-7 = HOMO-1 clearly shows the accumulation of charge in the B-B axis:
or the same (Kohn-Sham) orbital from a CPMD 3.15.3 computation:
It is very interesting that the new approach of Su and GoddardIII (2009) with FSGO's and using their program eFF (J.Su & W.A.Goddard III, JCP 131,244501(2009), Fig. 13), left model, leads to a similar molecular construct as the Kimball result, right: