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 | 1.397 | 0.298 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.948 | 0.126 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.207 | 3.122 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.407 | 2.320 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.254 | 0.778 |
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 | 1.501 | 0.431 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.094 | -0.421 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.498 | 0.198 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.662 | 0.455 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.382 | 0.112 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.216 | -0.234 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.484 | -0.616 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.496 | 0.176 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.876 | 0.118 |
SeO3 | selenium trioxide | rSeO | 1.688 | 1.582 | -0.106 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.272 | 0.232 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.078 | -0.162 |
HSSSH | trisulfane | rHS | 1.344 | 2.055 | 0.712 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.211 | -0.189 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.074 | -0.146 |
K2 | Potassium diatomic | rKK | 3.905 | 4.016 | 0.111 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.552 | -0.338 |