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 | 1.398 | 0.299 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.199 | 3.114 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.402 | 2.315 |
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 | 1.499 | 0.199 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.667 | 0.460 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.234 | -0.216 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.998 | 0.240 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.490 | 0.170 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.275 | 0.235 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.083 | -0.157 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.214 | -0.186 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.079 | -0.141 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.584 | -0.306 |