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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Species | Name |
---|---|
C6H10O | cyclohexanone |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCO | 1.229 | 1980Dil/Gei:137 | 1 | 7 | |||
rCC | 1.503 | 1980Dil/Gei:137 | 1 | 2 | |||
rCC | 1.542 | 1980Dil/Gei:137 | 2 | 4 | |||
rCC | 1.545 | 1980Dil/Gei:137 | 4 | 6 | |||
rCH | 1.088 | 1980Dil/Gei:137 | 2 | 8 | |||
aCCC | 115.3 | 1980Dil/Gei:137 | 2 | 1 | 3 | ||
aCCC | 111.5 | 1980Dil/Gei:137 | 1 | 2 | 4 | ||
aCCC | 110.8 | 1980Dil/Gei:137 | 2 | 4 | 6 | ||
aHCH | 106.0 | 1980Dil/Gei:137 | 8 | 2 | 9 | ||
dOCCC | 128.3 | 1980Dil/Gei:137 | 4 | 2 | 1 | 7 | |
dCCCC | 51.7 | 1980Dil/Gei:137 | 3 | 1 | 2 | 4 | |
dCCCC | 53.0 | 1980Dil/Gei:137 | 1 | 2 | 4 | 6 | |
dCCCC | 56.3 | 1980Dil/Gei:137 | 2 | 4 | 6 | 5 |
squib | reference |
---|---|
1980Dil/Gei:137 | J Dillen, HJ Geise, "The Molecular Structure of Cyclohexanone Determined by Gas-Phase Electron Diffraction, Including Microwave Data"J. Mol. Struct. 69 (1980) 137-144 |