Figure 2.25

This figure shows selected molecular orbitals for pyrrole:

#P B3LYP/6-31G(d) freq pop=npa int=ultrafine

pyr_001f B3LYP/6-31G(d) freq

0 1
N,0,0.,0.,0.1577860509
H,0,0.,0.,1.1657615971
C,0,1.1254149232,0.,-0.6330927166
C,0,-1.1254149232,0.,-0.6330927166
H,0,2.1138196307,0.,-0.1965609856
H,0,-2.1138196307,0.,-0.1965609856
C,0,0.7126741667,0.,-1.9479915321
C,0,-0.7126741667,0.,-1.9479915321
H,0,1.3609254301,0.,-2.8139475533
H,0,-1.3609254301,0.,-2.8139475533