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 | 2.265 | 0.277 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.333 | 0.255 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.723 | 0.254 |
ICl | Iodine monochloride | rClI | 2.321 | 2.543 | 0.222 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.598 | 0.166 |
BF | Boron monofluoride | rBF | 1.267 | 1.366 | 0.100 |
IF | Iodine monofluoride | rFI | 1.910 | 2.007 | 0.097 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.496 | 0.084 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.135 | -0.078 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.135 | -0.078 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.665 | 0.070 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.272 | 0.064 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.689 | 0.059 |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.359 | 0.052 |