MOLECULAR-STRUCTURE OF VINYLCHLORIDE IN THE GAS-PHASE AS DETERMINED FROM ELECTRON-DIFFRACTION AND MICROWAVE DATA

The structure of vinylchloride (chloroethene) has been studied by gas-phase electron diffraction in combination with the values of B and C rotational constants for the parent and three deuterated species taken from the literature. Calculated vibrational amplitudes were taken into account. From a joint least-squares analysis of the data, the following rg bond distances and rav bond angles have been determined: r(CC) = 1.342 ± 0.004 Å, r(CCl) = 1.730 ± 0.004 Å, average r(CH) = 1.095 Å, ∠ CCCl = 122.5 ± 0.2°, ∠ C(2)C(1)H = 123.8 ± 1.5°, ∠ C(1)C(2)H(5) = 121.1 ± 0.7°. ∠ C(1)C(2)H(6) was assumed to be 120°, full matrix refinement giving an error limit of 4° for this parameter. The uncertainties represent estimated limits of total error. © 1979.