The halomethylidynes CH, CF, CCl, CBr, and CI have been investigated using GAUSSIAN-2 theory and calculations up to QCISD(T)/6-311+G(3df,2p). At the latter level of theory bond lengths, harmonic frequencies, and anharmonicity corrections have been derived and compare well with experimental measurements where these are available. GAUSSIAN-2 and QCISD(T)/6-311+G(3df,2p) energies were employed in isodesmic reactions to obtain the following recommended enthalpies of formation (ΔfH298) in kJ mol−1: CF, 248.6; CCl, 436.9; CBr, 497.1; CI, 557.6. Estimated error limits are ±6 kJ mol−1.
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Marshall et al. (1999) studied this question.
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