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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 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.421 | 0.322 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.688 | 0.481 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.230 | -0.220 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.059 | 0.301 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.514 | 0.194 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.283 | 0.128 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.535 | 0.217 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.233 | -0.167 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.110 | -0.110 |