Microwave Spectrum and Molecular Structure of Monochloroacetonitrile

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Abstract
The microwave spectrum of monochloroacetonitrile has been measured and analyzed. By assuming certain molecular parameters the structure of the planar framework was determined from the moments of inertia of two isotopic species. The C–Cl and C–C bond lengths were found to be 1.767 A and 1.472 A, respectively. The CCCl angle was found to be 111°24′. The H···H distance was found to be 1.728 A. The chlorine nuclear quadrupole coupling constant along the C–Cl bond axis was calculated to be —76.36 Mc. The direction of the dipole moment was estimated to be between the C–Cl and C–CN bond directions, 28° from the latter. The observed C–Cl distance, in addition to the observed nuclear quadrupole coupling constants in the solid and gaseous molecules, are indications that there is very little double bond character in the C–Cl bond. The ionic character of the C–Cl bond was estimated to be 18%.