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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 |
---|---|
C3H5+ | Allyl cation |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rCC | 1.428 | 1986Vaj/Tre:4352 | 1 | 3 | |||
rCH | 1.069 | 1986Vaj/Tre:4352 | mean of all CH bonds | 1 | 2 | ||
aCCC | 124.6 | 1986Vaj/Tre:4352 | 3 | 1 | 4 | ||
aHCC | 120.9 | 1986Vaj/Tre:4352 | middle C - C - H | 1 | 3 | 5 | |
aHCC | 117.7 | 1986Vaj/Tre:4352 | by symmetry | 2 | 1 | 3 |
squib | reference |
---|---|
1986Vaj/Tre:4352 | Vajda, E., Tremmel, J., Rozsondai, B., Hargittai, I., Maltsev, A. K., Kagramanov, N. D., Nefedov, O. M., Molecular Structure of Allyl Radical from Electron Diffraction, J. Am. Chem. Soc. 108 4352-4353 |