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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 |
---|---|
CH3CHClCH3 | Propane, 2-chloro- |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCC | 1.522 | 1963Tob/Sch:1014 | 2 | 3 | |||
rCCl | 1.798 | 1963Tob/Sch:1014 | 1 | 2 | |||
rCH | 1.091 | 1963Tob/Sch:1014 | on Cl carbon | 2 | 5 | ||
rCH | 1.092 | 1963Tob/Sch:1014 | methyl | 3 | 6 | ||
aCCC | 112.7 | 1963Tob/Sch:1014 | 3 | 2 | 4 | ||
aCCCl | 109.4 | 1963Tob/Sch:1014 | 1 | 2 | 3 | ||
aHCC | 109.9 | 1963Tob/Sch:1014 | to H on middle | 3 | 2 | 5 | |
aHCC | 110.9 | 1963Tob/Sch:1014 | CH3 alpha | 2 | 4 | 9 | |
aHCC | 109.7 | 1963Tob/Sch:1014 | 2 | 3 | 6 |
squib | reference |
---|---|
1963Tob/Sch:1014 | Tobiason, Schwendeman, Microwave Spectrum, Molecular Structure, and Quadrupole Coupling Constants of 2-Chloropropane, J. of Chem. Phys., Vol. 40, #4, pgs. 1014-1021 |