Figure 1.8

Figure 1.8 features a qualitative MO scheme for the pi-MOs of allyl cation.

Input file for allyl cation:

#P B3LYP/6-31G(d) opt=(Z-Matrix,tight) int=ultrafine               

allyl02, B3LYP/6-31G(d) int=ultrafine opt        

+1 1
H
C,1,r2
C,2,r3,1,a3
C,2,r3,1,a3,3,180.,0
H,3,r5,2,a5,1,0.,0
H,4,r5,2,a5,1,0.,0
H,3,r7,2,a7,1,180.,0
H,4,r7,2,a7,1,180.,0
                                     
r2=1.08661787
r3=1.3845677
r5=1.08887114
r7=1.08929976
a3=120.63496652
a5=121.57469921
a7=121.3956652