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 | 1.086 | -0.444 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.399 | 0.300 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.654 | 0.448 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.213 | -0.237 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.031 | 0.273 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.423 | 0.103 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.268 | 0.228 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.080 | -0.160 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.210 | -0.190 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.071 | -0.149 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.759 | -0.132 |