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 | |||
O2 | Oxygen diatomic | rOO | 1.208 | 1.362 | 0.154 |
HNO2 | Nitrous acid | rNO | 1.442 | 1.552 | 0.110 |
CH3CHNOH | Acetaldoxime | rNO | 1.408 | 1.517 | 0.109 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.182 | 0.103 |
HNO2 | Nitrous acid | rNO | 1.169 | 1.257 | 0.088 |
HO2 | Hydroperoxy radical | rOO | 1.331 | 1.418 | 0.087 |
HO2 | Hydroperoxy radical | rOO | 1.331 | 1.418 | 0.087 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.560 | 0.085 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.514 | 0.082 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.489 | 0.077 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.140 | -0.072 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.140 | -0.072 |
ICl | Iodine monochloride | rClI | 2.321 | 2.392 | 0.071 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.666 | 0.071 |
CF2 | Difluoromethylene | rCF | 1.297 | 1.363 | 0.065 |
CF2 | Difluoromethylene | rCF | 1.297 | 1.363 | 0.065 |
CO | Carbon monoxide | rCO | 1.128 | 1.187 | 0.059 |
BF | Boron monofluoride | rBF | 1.267 | 1.322 | 0.055 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.041 | 0.053 |
H2O2 | Hydrogen peroxide | rOH | 0.950 | 1.001 | 0.051 |