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 | ||||||||||||||||||||||||||||||||||||||||
-0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | 0.050 | 0.055 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -0.003 |
Most positive difference | CO+ | carbon monoxide cation | 0.028 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
HCO | Formyl radical | 1.198 | -0.003 |
CH3CH2O | Ethoxy radical | 1.388 | 0.004 |
FCO | Carbonyl fluoride | 1.180 | 0.005 |
C2H2O2 | Ethanedial | 1.212 | 0.012 |
CO+ | carbon monoxide cation | 1.115 | 0.028 |