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 | |||
N2 | Nitrogen diatomic | rNN | 1.213 | 1.077 | -0.136 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.077 | -0.136 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.077 | -0.136 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.077 | -0.136 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.792 | 0.119 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.395 | -0.117 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.195 | 0.116 |
BH3CO | Borane carbonyl | rBC | 1.534 | 1.621 | 0.087 |
AlN | Aluminum nitride | rNAl | 1.786 | 1.857 | 0.071 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.769 | 0.068 |
NS | Mononitrogen monosulfide | rNS | 1.497 | 1.562 | 0.065 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.348 | -0.064 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.671 | 0.060 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.671 | 0.060 |
B2 | Boron diatomic | rBB | 1.590 | 1.649 | 0.059 |
B2 | Boron diatomic | rBB | 1.590 | 1.649 | 0.059 |
C2 | Carbon diatomic | rCC | 1.243 | 1.298 | 0.056 |
C2 | Carbon diatomic | rCC | 1.243 | 1.298 | 0.056 |
Si2H6 | disilane | rSiSi | 2.320 | 2.373 | 0.053 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.072 | 0.052 |
HNO | Nitrosyl hydride | rNH | 1.090 | 1.039 | -0.051 |