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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 | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.097 | -0.433 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.460 | 0.361 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.149 | 0.327 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.641 | 0.434 |
KH | Potassium hydride | rKH | 2.243 | 2.372 | 0.130 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.423 | 0.101 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.712 | 0.118 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.241 | -0.209 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.968 | -0.110 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.715 | 0.104 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.522 | 0.202 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.953 | 0.195 |
CrH | Chromium hydride | rHCr | 1.655 | 1.773 | 0.118 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.593 | 0.276 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.463 | 0.161 |