Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.381 | -0.698 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.668 | 0.236 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.130 | 0.143 |
NO | Nitric oxide | rNO | 1.154 | 1.253 | 0.099 |
NO | Nitric oxide | rNO | 1.154 | 1.253 | 0.099 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.190 | 0.092 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.190 | 0.092 |
OH | Hydroxyl radical | rOH | 0.970 | 1.051 | 0.082 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.286 | 0.078 |
HF | Hydrogen fluoride | rHF | 0.917 | 0.994 | 0.078 |
CO2 | Carbon dioxide | rCO | 1.162 | 1.238 | 0.075 |
H2O | Water | rOH | 0.958 | 1.029 | 0.071 |
HCl | Hydrogen chloride | rHCl | 1.275 | 1.343 | 0.068 |
CO | Carbon monoxide | rCO | 1.128 | 1.194 | 0.066 |
CO | Carbon monoxide | rCO | 1.128 | 1.194 | 0.065 |
H2CO | Formaldehyde | rCO | 1.205 | 1.268 | 0.063 |
NH3 | Ammonia | rNH | 1.012 | 1.070 | 0.058 |
CH2CHCH3 | Propene | rCC | 1.488 | 1.546 | 0.058 |
SeS | Selenium monosulfide | rSSe | 2.037 | 2.093 | 0.056 |