return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Experimental Geometries - experimental data

Species Name
CH2CHOH ethenol
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
rCC 1.326 1987Kuchitsu(II/15)   1 2   
rCO 1.372 1987Kuchitsu(II/15)   2 3   
rCH 1.097 1987Kuchitsu(II/15)   2 6   
rCH 1.079 1987Kuchitsu(II/15)   1 5   
rCH 1.086 1987Kuchitsu(II/15)   1 4   
rOH 0.960 1987Kuchitsu(II/15)   3 7   
aCCO 126.2 1987Kuchitsu(II/15)   1 2 3  
aHCC 129.1 1987Kuchitsu(II/15)   1 2 6  
aHCC 121.7 1987Kuchitsu(II/15)   2 1 4  
aHCC 119.5 1987Kuchitsu(II/15)   2 1 5  
aHOC 108.3 1987Kuchitsu(II/15)   2 3 7  

picture of
References
squibreference
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.