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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 | |||
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.104 | -0.426 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.386 | 0.287 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.932 | 0.110 |
CuO | Copper Monoxide | rCuO | 1.724 | 1.593 | -0.132 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.655 | 0.448 |
CuCl | Copper monochloride | rCuCl | 2.051 | 1.902 | -0.149 |
NaK | Sodium Potassium | rNaK | 3.589 | 3.386 | -0.203 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.402 | 0.292 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.185 | -0.265 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.312 | -0.788 |
Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 2.478 | -0.106 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.266 | -0.160 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.824 | 0.120 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.363 | -0.395 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.457 | 0.137 |
CuF | Copper monofluoride | rCuF | 1.745 | 1.619 | -0.126 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.248 | 0.208 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.065 | -0.175 |
HSSSH | trisulfane | rHS | 1.344 | 2.048 | 0.705 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.195 | -0.205 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.062 | -0.158 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.899 | -0.180 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.355 | -0.535 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.453 | -0.248 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 1.828 | -0.121 |