
%0 Journal Article
%A Riggs, NV 
%A Radom, L 
%T <I>Ab initio</I> Studies on Hydrazines: 1H-Pyrrol-1-amine (N-Aminopyrrole)
%J Australian Journal of Chemistry
%D 1988/03/01
%V 41
%N 3
%P 397-403
%K 
%R https://doi.org/10.1071/CH9880397
%U https://www.publish.csiro.au/paper/CH9880397 
%X The geometries of four stationary structures of 1H-pyrrol-1-amine have been optimized with the 3-21G and 3-21G(N*) basis sets. The lowest- energy and only equilibrium structure is the 'perpendicular' CS form (4) in which a pyramidal NH2 group is bisected by the plane of the pyrrole ring. The transition structure for inversion at the NH2 group is the perpendicular C2V form (2). After zero-point vibrational -energy corrections, it lies 24.5 kJ mol-1 [3-21G(N*)] above (4). The transition structure for rotation about the N-NH2 bond is the 'parallel' CS form (3) in which a plane of symmetry bisects both the pyrrole ring and the attached pyramidal NH2 group; it lies 26.5 kJ mol-1 above (4). The planar C2V structure (1) is a second-order saddle point lying 69.4 kJ mol-1 above (4). The spacing of NH-stretching frequencies calculated for the equilibrium structure (4) of 1H-pyrrol-1-amine is in the range for normal primary amines, unlike that for 1,1-dimethylhydrazine. 
