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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Species | Name |
---|---|
CH3CCH | propyne |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCH | 1.096 | 1973Dun/McK:232 | CH3 end | 1 | 5 | ||
rCH | 1.060 | 1973Dun/McK:232 | CH end | 3 | 4 | ||
rCC | 1.460 | 1973Dun/McK:232 | 1 | 2 | |||
rCC | 1.207 | 1973Dun/McK:232 | 2 | 3 | |||
aHCH | 108.3 | 1966Herzberg | 5 | 1 | 6 | ||
aHCC | 110.6 | 1973Dun/McK:232 | from symmetry | 2 | 1 | 5 |
squib | reference |
---|---|
1966Herzberg | Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966 |
1973Dun/McK:232 | JL Duncan, DC McKean, PD Mallinson, RD McCulloch " Infrared Spectra of CHD2Cl and CHD2CCH and the geometries of Methyl Chloride and Propyne" J. Mol. Spec. 46, 232-239, 1973 |