Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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A | B | C |
---|---|---|
0.35976 | 0.16033 | 0.11870 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.527 | 2 | 3 | 1968Sch/Lau:221 | one carbon is C=O Only RING structure parameters, need O and H ones to complete | ||
rCC | 1.556 | 3 | 5 | 1968Sch/Lau:221 | NO GEOMETRY has been calculated for this molecule | ||
rCO | 1.202 | 1 | 2 | 1983Tam/Hil:5508 | |||
rCH | 1.100 | 5 | 6 | 1983Tam/Hil:5508 | |||
aCCC | 93.1 | 3 | 2 | 4 | 1968Sch/Lau:221 | oxygen on middle C | |
aCCC | 88 | 2 | 3 | 5 | 1968Sch/Lau:221 | oxygen on end C | |
aCCC | 90.9 | 3 | 5 | 4 | 1968Sch/Lau:221 | opposite the O | |
aHCH | 105.9 | 8 | 3 | 10 | 1983Tam/Hil:5508 |
Bond Type | Count |
---|---|
C-C | 4 |
C=O | 1 |
H-C | 6 |
Atom | x (Å) | y (Å) | z (Å) |
---|
squib | reference | DOI |
---|---|---|
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 | 10.1063/1.1669813 |
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 | 10.1021/j150644a040 |
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