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 | 2.255 | 0.267 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.310 | 0.231 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.598 | 0.166 |
BF | Boron monofluoride | rBF | 1.267 | 1.363 | 0.096 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.497 | 0.085 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.129 | -0.083 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.129 | -0.083 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.692 | 0.062 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.267 | 0.060 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.652 | 0.057 |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.362 | 0.055 |
C3H6 | Cyclopropane | rCC | 1.501 | 1.552 | 0.051 |