#P Becke3LYP/6-31G(d) scf=(tight) opt=(Z-Matrix,tight) Becke3LYP/6-31G(d) opt tight ammonia (C3v) 0 1 X1 N2 1 1.0 H3 2 r3 1 a3 H4 2 r3 1 a3 3 +120. H5 2 r3 1 a3 3 -120. r3=1.01943508 a3=112.9696602