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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 |
Species | Name |
---|---|
C4H6O | Cyclobutanone |
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 |
squib | reference |
---|---|
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 |