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 | |||
CaO | Calcium monoxide | rOCa | 1.822 | 2.208 | 0.386 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.208 | 0.386 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.269 | 0.281 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.716 | 0.279 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.655 | 0.223 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.214 | 0.211 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.214 | 0.211 |
CaF | Calcium monofluoride | rFCa | 1.967 | 2.116 | 0.149 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.547 | 0.135 |
CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.105 | 0.129 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.189 | 0.110 |
CS | carbon monosulfide | rCS | 1.535 | 1.621 | 0.086 |
BF | Boron monofluoride | rBF | 1.267 | 1.346 | 0.080 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.133 | -0.079 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.133 | -0.079 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.672 | 0.077 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.283 | 0.076 |
CuCl | Copper monochloride | rCuCl | 2.051 | 2.118 | 0.067 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.234 | 0.063 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.234 | 0.063 |
CuO | Copper Monoxide | rCuO | 1.724 | 1.667 | -0.058 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.687 | 0.057 |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.364 | 0.057 |
HCl | Hydrogen chloride | rHCl | 1.275 | 1.326 | 0.052 |