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 | 2.193 | 0.205 |
ICl | Iodine monochloride | rClI | 2.321 | 2.481 | 0.160 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.612 | 0.143 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.567 | 0.135 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.953 | -0.126 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.124 | -0.089 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.124 | -0.089 |
IF | Iodine monofluoride | rFI | 1.910 | 1.995 | 0.085 |
BF | Boron monofluoride | rBF | 1.267 | 1.346 | 0.079 |