Figure 1.18
Figure 1.18 features a qualitative MO scheme for the pi-MOs of buta-1,3-diene and acrolein.
butrhf01.mol
Input file for buta-1,3-diene:
#p RHF/6-31G(d) scf=tight pop=full gfinput butRHF_01f, RHF/6-31G(d) opt=tight C2h 0 1 C,0,-0.0221218875,0.,-0.0267670643 C,0,-0.0061683904,0.,1.2956986692 C,0,1.2186039557,0.,2.1043013308 C,0,1.2345574528,0.,3.4267670643 H,0,-0.9435732878,0.,-0.5800458791 H,0,0.8863760899,0.,-0.6044505437 H,0,-0.9372985842,0.,1.8391301293 H,0,2.1560088531,0.,3.9800458791 H,0,0.3260594754,0.,4.0044505437 H,0,2.1497341495,0.,1.5608698707
acroleinrhf01.mol
Input file for acroleine:
#p RHF/6-31G(d) scf=tight pop=full gfinput acroleineRHF01, RHF/6-31G(d) opt=tight 0 1 C 0.36692262 0.67227065 0.00000000 C -0.41129480 -0.57203039 0.00000000 C 0.12353581 -1.78162803 0.00000000 H 1.43965477 0.56472695 0.00000000 H -0.48482719 -2.66767721 0.00000000 H 1.18990985 -1.92972902 0.00000000 H -1.48402695 -0.46448670 0.00000000 O -0.14196153 1.82318658 0.00000000