Figure 1.44

Figure 1.44 displays a 2D drawing of bonding interactions in cyclopropane together with a 3D representation of one of the C-C bond NBOs in the same system.

Input file for cyclopropane:

#P b3lyp/6-31G(d) int=ultrafine scf=tight freq                                      

cyclop02f B3LYP/6-31G(d) freq                                            

0 1
C,0,0.7543437055,-0.4355205456,0.
C,0,0.0000000015,0.8710410812,0.
C,0,-0.754343707,-0.4355205431,0.
H,0,1.2673958899,-0.7317313636,-0.9110134798
H,0,1.2673958899,-0.7317313636,0.9110134798
H,0,0.0000000025,1.4634627153,-0.9110134798
H,0,0.0000000025,1.4634627153,0.9110134798
H,0,-1.2673958924,-0.7317313593,0.9110134798
H,0,-1.2673958924,-0.7317313593,-0.9110134798