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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 | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.433 | 0.358 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.099 | -0.431 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.414 | 0.315 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.682 | 0.476 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.267 | -0.183 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.835 | 0.131 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.386 | 0.628 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.494 | 0.174 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.281 | 0.126 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.537 | 0.646 |
ClOF3 | Chlorine trifluoride oxide | rFCl | 1.603 | 1.711 | 0.108 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.307 | -0.394 |