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 | |||
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.394 | 0.315 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.236 | 0.248 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.659 | 0.227 |
ICl | Iodine monochloride | rClI | 2.321 | 2.529 | 0.209 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.664 | 0.195 |
IF | Iodine monofluoride | rFI | 1.910 | 2.052 | 0.142 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.304 | 0.096 |
BF | Boron monofluoride | rBF | 1.267 | 1.348 | 0.081 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.710 | 0.080 |
NO | Nitric oxide | rNO | 1.154 | 1.232 | 0.079 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.667 | 0.072 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.483 | 0.071 |
HCl | Hydrogen chloride | rHCl | 1.275 | 1.341 | 0.066 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.163 | 0.065 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.163 | 0.065 |
C3H6 | Cyclopropane | rCC | 1.501 | 1.561 | 0.060 |
CO | Carbon monoxide | rCO | 1.128 | 1.188 | 0.060 |
H2CO | Formaldehyde | rCO | 1.205 | 1.262 | 0.057 |
CO2 | Carbon dioxide | rCO | 1.162 | 1.218 | 0.056 |
C2H2 | Acetylene | rCC | 1.203 | 1.257 | 0.054 |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.360 | 0.053 |