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 | 1.107 | -0.423 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.413 | 0.314 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.713 | 0.506 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.274 | -0.176 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.845 | 0.140 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.131 | 0.373 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.505 | 0.185 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.263 | -0.137 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.212 | 0.133 |
ClOF3 | Chlorine trifluoride oxide | rFCl | 1.603 | 1.718 | 0.115 |