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 | 3.398 | 0.320 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.507 | 0.075 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.668 | 0.073 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.155 | -0.057 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.155 | -0.057 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.155 | 0.057 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.155 | 0.057 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.043 | 0.055 |
C2H2 | Acetylene | rCC | 1.203 | 1.257 | 0.055 |