Abstract
Abstract Isocyanatoethyne, HCCNCO, has been prepared and its microwave spectrum recorded. The molecule behaves as a slightly asymmetric prolate rotor, the spectrum indicating deviations from linearity in the equilibrium structure. Vibrationally excited states with up to three quanta of the CNC bending mode were observed, allowing analysis of the spectrum to be carried out using a semirigid bender model. The results of this analysis give the following structural parameters: r(CC) = 1.2237 (20) A , r(CN) = 1.3025 (54) A , r(NC) = 1.2139 (60) A , r(CO) = 1.1741 (48) A , ∠(CNC) = 140.67 (48)° and, ∠(NCO) = 170.02 (93)°, with all other bond angles assumed to be 180°. The barrier to linearity was calculated to be 537.2(5.4) cm−1.
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