The harmonic frequencies of benzene. A case for atomic natural orbital basis sets
作者： Jan M.L. Martin , Peter R. Taylor , Timothy J. Lee
DOI: 10.1016/S0009-2614(97)00735-5
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摘要: Abstract The geometry and harmonic force field of benzene have been computed at the CCSD(T) level with basis sets spdf quality. Two out-of-plane modes, ω4 ω5 (and to a lesser extent ω17), exhibit pathological set dep superposition error. Using an atomic natural orbital (ANO) [4s3p2d1η/4s2p] quality, best available experimentally derived frequencies can be reproduced RMS error 6 cm−1 without any empirical corrections. We strongly recommend use ANO for accurate frequency calculations on unsaturated aromatic systems. Our estimate equilibrium is r e ( CC ) = 1.392(2), CH 1.081 A .
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