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 | 2.288 | 0.300 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.623 | 0.191 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.555 | 0.143 |
BF | Boron monofluoride | rBF | 1.267 | 1.373 | 0.106 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.302 | 0.095 |
NO | Nitric oxide | rNO | 1.154 | 1.234 | 0.080 |
NO | Nitric oxide | rNO | 1.154 | 1.234 | 0.080 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.695 | 0.065 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.150 | -0.063 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.150 | -0.063 |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.368 | 0.061 |
H2CO | Formaldehyde | rCO | 1.205 | 1.264 | 0.059 |
C3H6 | Cyclopropane | rCC | 1.501 | 1.557 | 0.056 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.150 | 0.052 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.150 | 0.052 |