Figure 1.9

Figure 1.9 features a qualitative MO scheme for the pi-MOs of buta-1,3-diene.

Input file for buta-1,3-diene:

#p b3lyp/6-31g(d) int=ultrafine scf=tight pop=full gfinput 

butad01, B3LYP/6-31G(d) int=ultrafine opt C2h      

0 1      
C,0,-0.0241742772,0.,-0.0413081428
C,0,-0.0023256145,0.,1.2990715346
C,0,1.2147611798,0.,2.1009284654
C,0,1.2366098425,0.,3.4413081428
H,0,-0.9558976599,0.,-0.5988571047
H,0,0.8935508669,0.,-0.6255641652
H,0,-0.943110545,0.,1.850476763
H,0,2.1683332252,0.,3.9988571047
H,0,0.3188846984,0.,4.0255641652
H,0,2.1555461103,0.,1.549523237