Todate, two conformers of 3-aminopropionitrile have been characterized; both have the amino group gauche to the CN group and one of the amino-H atoms oriented towards the cyano-N. Conformer II was calculated 52.23 cm^–1 (or 75.1 K or 0.62 kJ/mol) above conformer I. This value and most of the data were taken from
(1) C. Richard, A. Belloche, L. Margulès, R. A. Motiyenko, K. M. Menten, R. T. Garrod, and H. S. P. Müller, 2018, J. Mol. Spectrosc., 345, 51.
Few microwave transitions were published by (2) O.-A. Braathen, K.-M. Marstokk, and H. Møllendal, 1983, Acta Chem. Scand. A, 37, 493.
Predictions with uncertainties larger than 0.2 MHz should be viewed with caution.
The partition function takes into account both conformers, but no vibrational states. Low-lying vibrational states contribute above about 75 K. Estimates of vibrational contributions have been given in (1).
The ab initio dipole moment components were determined in (1).