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Self-consistent (Kohn-Sham) density functional theory is used to study the structure of fulminic acid (HCNO). Using the local-density approximation functional (the Slater and Vosko-Wilk-Nusair approaches), HCNO is linear with a large basis set. However, using the improved functional of Becke and of Lee, Yang and Parr, HCNO remains bent for all basis sets, with the best predicting a barrier to linearity of 16 cm −1. All computed frequencies at the optimized geometry agree very well with observed frequencies. It is concluded that HCNO has a very slightly bent equilibrium structure.
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Handy et al. (1994) studied this question.
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