Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.225 | 0.237 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.677 | 0.208 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.272 | 0.193 |
ICl | Iodine monochloride | rClI | 2.321 | 2.513 | 0.192 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.610 | 0.178 |
IF | Iodine monofluoride | rFI | 1.910 | 2.007 | 0.097 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.133 | -0.079 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.133 | -0.079 |
BF | Boron monofluoride | rBF | 1.267 | 1.346 | 0.079 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.268 | 0.061 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.688 | 0.058 |