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 | 2.277 | 0.289 |
ICl | Iodine monochloride | rClI | 2.321 | 2.555 | 0.234 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.703 | 0.234 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.624 | 0.192 |
IF | Iodine monofluoride | rFI | 1.910 | 2.035 | 0.125 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.524 | 0.112 |
BF | Boron monofluoride | rBF | 1.267 | 1.377 | 0.110 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.189 | 0.110 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.290 | 0.082 |
NO | Nitric oxide | rNO | 1.154 | 1.228 | 0.075 |
NO | Nitric oxide | rNO | 1.154 | 1.228 | 0.075 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.145 | -0.067 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.145 | -0.067 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.661 | 0.066 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.696 | 0.066 |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.369 | 0.062 |
H2CO | Formaldehyde | rCO | 1.205 | 1.262 | 0.057 |
C3H6 | Cyclopropane | rCC | 1.501 | 1.554 | 0.053 |
CO | Carbon monoxide | rCO | 1.128 | 1.180 | 0.051 |