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) | ||
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Experimental | Calculated | Difference | |||
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.272 | 0.284 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.643 | 0.211 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.551 | 0.139 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.133 | -0.079 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.133 | -0.079 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.286 | 0.079 |
BF | Boron monofluoride | rBF | 1.267 | 1.345 | 0.078 |
NO | Nitric oxide | rNO | 1.154 | 1.213 | 0.059 |
NO | Nitric oxide | rNO | 1.154 | 1.213 | 0.059 |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.363 | 0.056 |
HCl | Hydrogen chloride | rHCl | 1.275 | 1.327 | 0.052 |