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- W1997915412 abstract "Abstract The far-IR spectrum has been recorded from 50 to 360 cm −1 at a resolution of 0.10 cm −1 for acetyl cyanide, CH 3 C(O)CN. The fundamental methyl torsion is observed at 126.06 cm −1 from which a periodic barrier to internal rotation is calculated to be 400 cm −1 (1144 cal mol −1 ). Utilizing previously reported rotational constants for eight isotopic species, r 0 structural parameters are determined. The fundamental vibrational frequencies, barrier to internal rotation, and structural parameters are obtained from ab initio Hartree—Fock calculations employing 3-21G, 6-31G and DZ basis sets. These calculated parameters are compared to the experimentally determined values as well as to the corresponding quantities for some similar molecules." @default.
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- W1997915412 date "1990-10-01" @default.
- W1997915412 modified "2023-09-25" @default.
- W1997915412 title "Far infrared spectrum, barrier to internal rotation, r0 structure, and ab initio calculations for acetyl cyanide" @default.
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- W1997915412 doi "https://doi.org/10.1016/0022-2860(90)85014-a" @default.
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