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 | 2.206 | 0.218 |
ICl | Iodine monochloride | rClI | 2.321 | 2.490 | 0.169 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.581 | 0.149 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.614 | 0.145 |
IF | Iodine monofluoride | rFI | 1.910 | 2.009 | 0.100 |
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 | 1.683 | 0.053 |