Mean Amplitudes of Vibration in Allene and Allene-d4 Molecules. I

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Abstract
Observed fundamentals for allene and allene‐d4 are used for performing a normal coordinate analysis. Eight alternative sets of 13 force constants from the harmonic potential energy function are evaluated numerically. The normal coordinates for allene and allene‐d4 are determined. Analytical expressions for all the seven types of interatomic distance displacements are given. For each of these types, both in allene and allene‐d4, the standard deviations (here called mean amplitudes of vibration) are calculated. The obtained values at four temperatures, T = 0, 273, 298, and 323 °K, are reported.