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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 | 1.418 | 0.343 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.096 | -0.434 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.396 | 0.297 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.946 | 0.124 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.208 | 3.123 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.408 | 2.321 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.255 | 0.779 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.825 | 0.738 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.778 | 0.680 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.758 | 0.660 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.502 | 0.432 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.094 | -0.421 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.499 | 0.199 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.661 | 0.454 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.212 | -0.238 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.490 | 0.170 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.885 | 0.127 |
SeO3 | selenium trioxide | rSeO | 1.688 | 1.580 | -0.107 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.270 | 0.230 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.078 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.209 | -0.191 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.074 | -0.146 |
K2 | Potassium diatomic | rKK | 3.905 | 4.012 | 0.107 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.562 | -0.329 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.414 | 0.112 |