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Compare Experimental Geometries - experimental data

Species Name
CH3CCH propyne
The following table lists the experimentally determined internal coordinates. Coordinate descriptions starting with "r" are bond lengths, starting with "a" are bond angles, and starting with "d" are dihedral angles. Atom numbers are the numbers on the picture of the molecule below to indicate which atoms are invloved in the bond or angle.
Units: bond lengths are in Å, angles are in degrees.
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  

picture of
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