Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.045 | -0.040 | -0.035 | -0.030 | -0.025 | -0.020 | -0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | C3H5 | Allyl radical | -0.041 |
Most positive difference | C2H2O2 | Ethanedial | -0.004 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
C3H5 | Allyl radical | 1.428 | -0.041 |
C2H2+ | acetylene cation | 1.253 | -0.029 |
CH2CHF | Ethene, fluoro- | 1.329 | -0.024 |
C4 | Carbon tetramer | 1.304 | -0.019 |
C2H3 | vinyl | 1.316 | -0.018 |
C2H | Ethynyl radical | 1.217 | -0.010 |
CH3CH2SH | ethanethiol | 1.529 | -0.007 |
C2H2O2 | Ethanedial | 1.526 | -0.004 |