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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 | |||
C3H6O | 2-Propen-1-ol | rOH | 0.960 | 4.061 | 3.101 |
C3H6O | 2-Propen-1-ol | rCH | 1.092 | 3.471 | 2.379 |
C3H6O | 2-Propen-1-ol | rCH | 1.091 | 2.751 | 1.660 |
C3H6O | 2-Propen-1-ol | rCH | 1.078 | 2.495 | 1.417 |
C3H6O | 2-Propen-1-ol | rCH | 1.102 | 2.346 | 1.244 |
C3H6O | 2-Propen-1-ol | rCH | 1.096 | 2.092 | 0.996 |
C3H6O | 2-Propen-1-ol | rCO | 1.428 | 2.081 | 0.653 |
C3H6O | 2-Propen-1-ol | rCC | 1.337 | 1.929 | 0.592 |
C3H6O | 2-Propen-1-ol | rCC | 1.502 | 0.960 | -0.542 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.412 | 0.337 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.172 | 0.868 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.406 | 0.307 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.111 | 0.289 |
CuO | Copper Monoxide | rCuO | 1.724 | 1.589 | -0.136 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.215 | 3.130 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.412 | 2.325 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.253 | 0.777 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.827 | 0.740 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.775 | 0.677 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.757 | 0.659 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.089 | -0.426 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.508 | 0.208 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.662 | 0.455 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.672 | 0.111 |
NaK | Sodium Potassium | rNaK | 3.589 | 3.444 | -0.145 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.217 | -0.233 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.531 | -0.569 |
Cu2 | Copper diatomic | rCuCu | 2.220 | 2.016 | -0.204 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.421 | 0.101 |
CuF | Copper monofluoride | rCuF | 1.745 | 1.639 | -0.106 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.269 | 0.229 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.078 | -0.162 |
HSSSH | trisulfane | rHS | 1.344 | 2.058 | 0.715 |
CrH | Chromium hydride | rHCr | 1.655 | 1.775 | 0.120 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.780 | 0.107 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.705 | 0.245 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.594 | 0.439 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.457 | 0.139 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.198 | -0.202 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.054 | -0.166 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 2.558 | -1.332 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.271 | -0.430 |