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 | |||
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.037 | -0.423 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.189 | 0.110 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.740 | 0.097 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.766 | 0.093 |
C2 | Carbon diatomic | rCC | 1.243 | 1.334 | 0.091 |
C2 | Carbon diatomic | rCC | 1.243 | 1.334 | 0.091 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.129 | -0.084 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.129 | -0.084 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.129 | -0.084 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.129 | -0.084 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.129 | -0.084 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.129 | -0.084 |
HClO4 | perchloric acid | rOCl | 1.641 | 1.707 | 0.066 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.383 | 0.065 |
S2N2 | Disulfur dinitride | rNS | 1.642 | 1.707 | 0.065 |
AlN | Aluminum nitride | rNAl | 1.786 | 1.850 | 0.064 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.535 | 0.059 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.490 | 0.058 |
SO | Sulfur monoxide | rSO | 1.481 | 1.535 | 0.054 |
SO | Sulfur monoxide | rSO | 1.481 | 1.535 | 0.054 |
SO | Sulfur monoxide | rSO | 1.481 | 1.535 | 0.054 |
SO | Sulfur monoxide | rSO | 1.481 | 1.535 | 0.054 |
SO | Sulfur monoxide | rSO | 1.481 | 1.535 | 0.054 |
SO | Sulfur monoxide | rSO | 1.481 | 1.535 | 0.054 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.523 | 0.054 |
AlF | Aluminum monofluoride | rAlF | 1.654 | 1.708 | 0.054 |
HN3 | hydrogen azide | rNH | 0.975 | 1.028 | 0.053 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.074 | 0.053 |
P2 | Phosphorus diatomic | rPP | 1.893 | 1.945 | 0.052 |
P2 | Phosphorus diatomic | rPP | 1.893 | 1.945 | 0.052 |