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 | 2.269 | 0.281 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.724 | 0.255 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.318 | 0.239 |
ICl | Iodine monochloride | rClI | 2.321 | 2.542 | 0.222 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.606 | 0.174 |
BF | Boron monofluoride | rBF | 1.267 | 1.371 | 0.104 |
IF | Iodine monofluoride | rFI | 1.910 | 2.007 | 0.097 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.505 | 0.093 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.280 | 0.072 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.142 | -0.070 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.142 | -0.070 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.661 | 0.066 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.695 | 0.065 |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.365 | 0.058 |
C3H6 | Cyclopropane | rCC | 1.501 | 1.553 | 0.052 |
H2CO | Formaldehyde | rCO | 1.205 | 1.255 | 0.050 |