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 | 2.235 | 0.247 |
ICl | Iodine monochloride | rClI | 2.321 | 2.520 | 0.199 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.618 | 0.186 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.645 | 0.176 |
IF | Iodine monofluoride | rFI | 1.910 | 2.043 | 0.134 |
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 | 1.701 | 0.071 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.146 | -0.067 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.146 | -0.067 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.478 | 0.066 |
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 |
HCl | Hydrogen chloride | rHCl | 1.275 | 1.326 | 0.052 |
CO | Carbon monoxide | rCO | 1.128 | 1.179 | 0.051 |