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 | 1.416 | 0.341 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.400 | 0.301 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.198 | 3.113 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.401 | 2.314 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.251 | 0.775 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.825 | 0.738 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.776 | 0.678 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.755 | 0.657 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.500 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.500 | 0.200 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.666 | 0.459 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.236 | -0.214 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.021 | 0.263 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.485 | 0.165 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.275 | 0.235 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.084 | -0.156 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.215 | -0.185 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.079 | -0.141 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.585 | -0.305 |