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Compare Experimental Geometries - experimental data

Species Name
C5H12O Butane, 1-methoxy-
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 1.448 1992Kuchitsu(II/21)   4 5   
rCO 1.415 1992Kuchitsu(II/21) from outside 3 4   
rCC 1.532 1992Kuchitsu(II/21) average 1 2   
rCH 1.115 1992Kuchitsu(II/21) average 1 8   
aCOC 118.9 1992Kuchitsu(II/21)   3 4 5  
aCCC 111.1 1992Kuchitsu(II/21) average 1 2 6  
aHCH 108.2 1992Kuchitsu(II/21) C at end 8 1 9  
aHCH 109.7 1992Kuchitsu(II/21) by O 7 3 13  

picture of
1992Kuchitsu(II/21) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.