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Compare Experimental Geometries - experimental data

Species Name
CH3COCH3 Acetone
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
rCO 1.214 1998Kuc   1 2   
rCC 1.520 1998Kuc   1 3   
rCH 1.103 1998Kuc   3 5   
aCCC 116.0 1998Kuc   3 1 4  
aHCC 110.5 1998Kuc   1 3 5  
aCCO 122.0 1998Kuc   2 1 3  
aHCH 108.4 1998Kuc   5 3 7  

picture of
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998