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 | 2.203 | 0.215 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.620 | 0.188 |
ICl | Iodine monochloride | rClI | 2.321 | 2.497 | 0.176 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.630 | 0.161 |
IF | Iodine monofluoride | rFI | 1.910 | 2.017 | 0.107 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.168 | 0.089 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.138 | -0.075 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.138 | -0.075 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.696 | 0.066 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.273 | 0.065 |
BF | Boron monofluoride | rBF | 1.267 | 1.331 | 0.064 |
HCl | Hydrogen chloride | rHCl | 1.275 | 1.333 | 0.058 |
NO | Nitric oxide | rNO | 1.154 | 1.208 | 0.054 |
NO | Nitric oxide | rNO | 1.154 | 1.208 | 0.054 |