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 | |||
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.230 | 0.242 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.289 | 0.210 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.676 | 0.207 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.636 | 0.204 |
ICl | Iodine monochloride | rClI | 2.321 | 2.516 | 0.196 |
IF | Iodine monofluoride | rFI | 1.910 | 2.032 | 0.122 |
BF | Boron monofluoride | rBF | 1.267 | 1.358 | 0.092 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.287 | 0.080 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.702 | 0.072 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.145 | -0.067 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.145 | -0.067 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.479 | 0.067 |
NO | Nitric oxide | rNO | 1.154 | 1.214 | 0.060 |
NO | Nitric oxide | rNO | 1.154 | 1.214 | 0.060 |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.363 | 0.056 |
CO | Carbon monoxide | rCO | 1.128 | 1.179 | 0.051 |