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 | 2.201 | 0.213 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.272 | 0.193 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.648 | 0.179 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.599 | 0.167 |
ICl | Iodine monochloride | rClI | 2.321 | 2.487 | 0.166 |
IF | Iodine monofluoride | rFI | 1.910 | 1.997 | 0.087 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.128 | -0.085 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.128 | -0.085 |
BF | Boron monofluoride | rBF | 1.267 | 1.344 | 0.077 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.686 | 0.056 |