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 |
---|---|
CH3CH2OH | Ethanol |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rOH | 0.971 | 1998Cou/Bou:5789 | 3 | 4 | |||
rCO | 1.431 | 1998Cou/Bou:5789 | 2 | 3 | |||
rCC | 1.512 | 1998Cou/Bou:5789 | 1 | 2 | |||
rCH | 1.088 | 1998Cou/Bou:5789 | methyl | 1 | 5 | ||
rCH | 1.098 | 1998Cou/Bou:5789 | methyl | 1 | 6 | ||
rCH | 1.086 | 1998Cou/Bou:5789 | methylene | 2 | 8 | ||
aCCO | 107.8 | 1998Cou/Bou:5789 | 1 | 2 | 3 | ||
aHOC | 105.4 | 1998Cou/Bou:5789 | 2 | 3 | 4 |
squib | reference |
---|---|
1998Cou/Bou:5789 | Coussan, Bouteiller, Perchard, Zheng, Rotational Isomerism of Ethanol and Matrix Isolation Infrared Spectroscopy, J. Phys. Chem. A, Vol. 102, #29, pgs. 5789-5793 |