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 |
---|---|
CH3COCH2CH3 | 2-Butanone |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCO | 1.218 | 1991Dur/Fen:1827 | 2 | 5 | |||
rCC | 1.512 | 1991Dur/Fen:1827 | cental CC bond | 2 | 3 | ||
rCC | 1.507 | 1991Dur/Fen:1827 | 1 | 2 | |||
rCC | 1.531 | 1991Dur/Fen:1827 | ethyl CC | 3 | 4 | ||
rCH | 1.095 | 1991Dur/Fen:1827 | on end of ethyl | 4 | 9 | ||
rCH | 1.093 | 1991Dur/Fen:1827 | on end of ethyl | 4 | 10 | ||
rCH | 1.093 | 1991Dur/Fen:1827 | methylene carbon | 3 | 12 | ||
rCH | 1.091 | 1991Dur/Fen:1827 | on methyl | 1 | 6 | ||
rCH | 1.096 | 1991Dur/Fen:1827 | on methyl | 1 | 7 | ||
aCCO | 122.9 | 1991Dur/Fen:1827 | central carbons | 3 | 2 | 5 | |
aCCC | 116.3 | 1991Dur/Fen:1827 | 1 | 2 | 3 | ||
aCCC | 113.8 | 1991Dur/Fen:1827 | 2 | 3 | 4 | ||
aHCC | 110.4 | 1991Dur/Fen:1827 | 3 | 4 | 9 | ||
aHCC | 111.0 | 1991Dur/Fen:1827 | 3 | 4 | 10 | ||
aHCH | 107.6 | 1991Dur/Fen:1827 | 10 | 4 | 11 | ||
aHCC | 107.9 | 1991Dur/Fen:1827 | 2 | 3 | 12 | ||
aHCH | 105.4 | 1991Dur/Fen:1827 | 12 | 3 | 13 | ||
aHCC | 109.7 | 1991Dur/Fen:1827 | 2 | 1 | 6 | ||
aHCC | 110.4 | 1991Dur/Fen:1827 | 2 | 1 | 7 | ||
dCCCH | 180.0 | 1991Dur/Fen:1827 | 2 | 3 | 4 | 9 | |
dCCCO | 0.0 | 1991Dur/Fen:1827 | 4 | 3 | 2 | 5 | |
dCCCO | 180.0 | 1991Dur/Fen:1827 | 1 | 2 | 3 | 5 | |
dHCCO | 0.0 | 1991Dur/Fen:1827 | 5 | 2 | 1 | 6 | |
aHCC | 107.9 | by symmetry | 4 | 3 | 12 | ||
aHCC | 108.4 | by symmetry | 9 | 4 | 10 |
squib | reference |
---|---|
1991Dur/Fen:1827 | JR Durig, FS Feng, A Wang, HV Phan "Conformational stability, barriers to internal rotation, ab initio calculations, and vibrational assignment of 2-butanone" Can. J. of Chem. 69(11) 1845-1856, 1991 |