Figure 1.17

Figure 1.17 features a qualitative MO scheme for the pi-MOs of allyl anion and enolate ion.

Input file for allyl anion:

#p RHF/6-31g(d) scf=tight pop=full gfinput    

anion_07, RHF/6-31G(d) opt=tight C2           

-1 1      
H,0,0.,0.,0.151199013
C,0,0.,0.,1.2426384637
C,0,1.2699890968,0.0387072731,1.7857499202
C,0,-1.2699890968,-0.0387072731,1.7857499202
H,0,2.1441051559,0.0653541697,1.152527028
H,0,-2.1441051559,-0.0653541697,1.152527028
H,0,1.4395016931,0.0438764705,2.8539321467
H,0,-1.4395016931,-0.0438764705,2.8539321467

Input file for enolate anion:

#p RHF/6-31g(d) scf=tight pop=full gfinput                  

anion_06, RHF/6-31G(d) opt=tight Cs           

-1 1      
H,0,-1.4498271428,-0.106855907,0.
C,0,-0.3336812487,-0.0859459619,0.
C,0,0.1585113899,1.1899725099,0.
H,0,-0.5127098749,2.036169929,0.
H,0,1.2209366915,1.387281711,0.
O,0,0.245226325,-1.192900251,0.