Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.050 | -0.040 | -0.030 | -0.020 | -0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | 0.050 | 0.060 | 0.070 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -0.042 |
Most positive difference | CH3OCl | methyl hypochlorite | 0.020 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
HCO | Formyl radical | 1.198 | -0.042 |
FCO | Carbonyl fluoride | 1.180 | -0.032 |
CO+ | carbon monoxide cation | 1.115 | -0.032 |
C2H2O2 | Ethanedial | 1.212 | -0.029 |
CH2ClCHO | chloroacetaldehyde | 1.206 | -0.024 |
CH3O | Methoxy radical | 1.405 | -0.021 |
COBr2 | Carbonic dibromide | 1.172 | -0.019 |
CH3CH2O | Ethoxy radical | 1.388 | -0.003 |
CH3OCl | methyl hypochlorite | 1.389 | 0.020 |