The structure of [l.l.l]propellane (bond lengths and angles) was determined from an analysis of the rotational components of the infrared bands of the parent compound and of its d6 derivative, and it was found to be in good agreement with the structure calculated including electron correlation. The central C-C bond length was 1.60 ± 0.02 Á which is ~0.09 Á longer than that in cyclopropane. The infrared and Raman spectra were obtained and are in good agreement with the calculated spectrum. A constrained adjustment of the calculated force field gave a set of "best" force constants. The stretching force constant for the central C-C bond was found to be about the same as that for the symmetric combination of the other C-C bonds. The intensities of the infrared bands were determined and were converted to dipole moment derivatives. The relationship of the derivatives to the charge distribution is discussed. The enthalpy of formation of the propellane was estimated from
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