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 | 2.230 | 0.242 |
ICl | Iodine monochloride | rClI | 2.321 | 2.516 | 0.195 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.645 | 0.176 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.594 | 0.162 |
IF | Iodine monofluoride | rFI | 1.910 | 2.022 | 0.112 |
BF | Boron monofluoride | rBF | 1.267 | 1.346 | 0.079 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.134 | -0.079 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.134 | -0.079 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.268 | 0.061 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.687 | 0.057 |