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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 | 1.095 | -0.435 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.401 | 0.302 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.205 | 3.120 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.408 | 2.321 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.254 | 0.778 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.829 | 0.742 |
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 | 1.503 | 0.433 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.093 | -0.422 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.503 | 0.203 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.675 | 0.468 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.385 | 0.115 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.236 | -0.214 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.662 | -0.438 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.300 | -0.126 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.009 | 0.251 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.571 | 0.251 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.271 | 0.231 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.077 | -0.163 |
HSSSH | trisulfane | rHS | 1.344 | 2.081 | 0.738 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.213 | -0.187 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.073 | -0.147 |
K2 | Potassium diatomic | rKK | 3.905 | 4.014 | 0.109 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.576 | -0.315 |