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Compare Experimental Geometries - experimental data

Species Name
C4H6O Cyclobutanone
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 1.527 1968Sch/Lau:221 one carbon is C=O Only RING structure parameters, need O and H ones to complete 2 3   
rCC 1.556 1968Sch/Lau:221 NO GEOMETRY has been calculated for this molecule 3 5   
rCO 1.202 1983Tam/Hil:5508   1 2   
rCH 1.100 1983Tam/Hil:5508   5 6   
aCCC 93.1 1968Sch/Lau:221 oxygen on middle C 3 2 4  
aCCC 88.0 1968Sch/Lau:221 oxygen on end C 2 3 5  
aCCC 90.9 1968Sch/Lau:221 opposite the O 3 5 4  
aHCH 105.9 1983Tam/Hil:5508   8 3 10  

picture of
1968Sch/Lau:221 Scharpen, Laurie, Microwave Spectrum, Ring-Puckering Potential Function, Ring Structure, and Dipole Moment of Cyclobutanone, J. of Chem. Phys., Vol. 49, # 1, pgs. 221-228
1983Tam/Hil:5508 K Tamagawa, RL Hilderbrandt "Molecular Structure of Cyclobutanone As Determined by Combined Analysis of Electron Diffraction and Spectroscopic Data" J. Phys. Chem. 1983, 87, 5508-5516