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 | |||
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.519 | 0.426 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.242 | 0.144 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.242 | 0.144 |
SO | Sulfur monoxide | rSO | 1.481 | 1.570 | 0.088 |
SO | Sulfur monoxide | rSO | 1.481 | 1.570 | 0.088 |
SO | Sulfur monoxide | rSO | 1.481 | 1.559 | 0.078 |
SO | Sulfur monoxide | rSO | 1.481 | 1.559 | 0.078 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.504 | 0.072 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.541 | 0.071 |
SO | Sulfur monoxide | rOS | 1.500 | 1.570 | 0.069 |
SO | Sulfur monoxide | rOS | 1.500 | 1.570 | 0.069 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.568 | -0.067 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.646 | 0.067 |
S2 | Sulfur diatomic | rSS | 1.889 | 1.953 | 0.064 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.122 | 0.060 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.018 | -0.060 |
SO | Sulfur monoxide | rOS | 1.500 | 1.559 | 0.059 |
SO | Sulfur monoxide | rOS | 1.500 | 1.559 | 0.059 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.264 | 0.056 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.655 | 0.056 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.258 | 0.056 |
O2- | oxygen diatomic anion | rOO | 1.350 | 1.403 | 0.053 |
HN3 | hydrogen azide | rNH | 0.975 | 1.027 | 0.052 |