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 | 2.234 | 0.246 |
ICl | Iodine monochloride | rClI | 2.321 | 2.517 | 0.196 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.647 | 0.178 |
IF | Iodine monofluoride | rFI | 1.910 | 2.024 | 0.114 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.297 | 0.090 |
BF | Boron monofluoride | rBF | 1.267 | 1.354 | 0.087 |
BF | Boron monofluoride | rBF | 1.267 | 1.354 | 0.087 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.480 | 0.068 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.147 | -0.065 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.147 | -0.065 |
NO | Nitric oxide | rNO | 1.154 | 1.213 | 0.059 |
NO | Nitric oxide | rNO | 1.154 | 1.213 | 0.059 |