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 | 2.287 | 0.300 |
ICl | Iodine monochloride | rClI | 2.321 | 2.561 | 0.240 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.707 | 0.238 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.635 | 0.203 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.548 | 0.136 |
IF | Iodine monofluoride | rFI | 1.910 | 2.038 | 0.128 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.188 | 0.109 |
BF | Boron monofluoride | rBF | 1.267 | 1.375 | 0.109 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.297 | 0.090 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.662 | 0.067 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.697 | 0.067 |
NO | Nitric oxide | rNO | 1.154 | 1.219 | 0.066 |
NO | Nitric oxide | rNO | 1.154 | 1.219 | 0.066 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.149 | -0.063 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.149 | -0.063 |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.369 | 0.062 |
H2CO | Formaldehyde | rCO | 1.205 | 1.264 | 0.059 |
C3H6 | Cyclopropane | rCC | 1.501 | 1.556 | 0.055 |
CO | Carbon monoxide | rCO | 1.128 | 1.181 | 0.053 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.149 | 0.052 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.149 | 0.052 |
HCl | Hydrogen chloride | rHCl | 1.275 | 1.325 | 0.051 |