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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 |
---|---|
CH3CF3 | Ethane, 1,1,1-trifluoro- |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCC | 1.494 | 1979Bea/Jon:215 | 1 | 2 | |||
rCF | 1.340 | 1979Bea/Jon:215 | 2 | 6 | |||
rCH | 1.081 | 1979Bea/Jon:215 | 1 | 3 | |||
aCCF | 111.9 | 1979Bea/Jon:215 | 1 | 2 | 6 | ||
aHCC | 112.0 | 1979Bea/Jon:215 | 2 | 1 | 3 | ||
aFCF | 106.9 | 1979Bea/Jon:215 | from symmetry | 6 | 2 | 7 | |
aHCH | 106.8 | 1979Bea/Jon:215 | from symmetry | 3 | 1 | 4 |
squib | reference |
---|---|
1979Bea/Jon:215 | Beagly, B., Jones, M., Zanjanchi, M., On the Molecular Structure of 1,1,1-trifluoroethane. A Modern Gas-Phase Electron Diffraction Study, J. of Mol. Struct., Vol. 56, pgs. 215-219 |