Microwave spectrum of allyl cyanide (CH2=CHCH2CN)

Abstract

The microwave spectrum of allyl cyanide (3-butenonitrile) was studied in the region from 8 to 26 GHz. It was confirmed that this molecule exists in the two rotational isomers "cis" and "gauche". In the cis form, both a- and b-type transitions were assigned and the rotational constants in the ground vibrational state were calculated to be A = 11 323.01 + 0.08 MHz, B = 3739.20 ± 0.01 MHz, C = 2858.52 ± 0.01 MHz. The molecular dipole-moment components are μa = 3.26 ± 0.01 D, μb = 2.16 ± 0.05 D, and μt = 3.91 ± 0.03 D. For the gauche form, the a-type transitions were assigned and the rotational constants in the ground vibrational state are A = 17 295 MHz, B = 2619.91 ± 0.1 MHz, C = 2497.52 ± 0.1 MHz. The Stark effect measurement in this case gave the components of the dipole moment as μa = 3.69 ± 0.02 D, ub = 1.11 ± 0.06 D, μc = 0.98 ± 0.07 D, and μt = 3.98 ± 0.03 D.