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 | |||
FSN | Thiazyl fluoride | rFS | 1.643 | 1.747 | 0.104 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.182 | 0.104 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.408 | 0.091 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.127 | -0.086 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.127 | -0.086 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.552 | 0.076 |
S2N2 | Disulfur dinitride | rNS | 1.642 | 1.716 | 0.074 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.543 | 0.073 |
AlN | Aluminum nitride | rNAl | 1.786 | 1.855 | 0.069 |
ClF | Chlorine monofluoride | rFCl | 1.628 | 1.690 | 0.062 |
SO | Sulfur monoxide | rSO | 1.481 | 1.540 | 0.059 |
SO | Sulfur monoxide | rSO | 1.481 | 1.540 | 0.059 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.669 | 0.058 |
SCl | sulfur monochloride | rSCl | 1.975 | 2.030 | 0.055 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.074 | 0.054 |
NS | Mononitrogen monosulfide | rNS | 1.497 | 1.551 | 0.054 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.726 | 0.053 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.680 | 0.050 |