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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 | 1.108 | -0.422 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.395 | 0.296 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.697 | 0.490 |
ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.706 | 0.108 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.449 | 0.339 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.218 | -0.232 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.841 | -0.259 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.254 | -0.172 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.863 | 0.159 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.391 | -0.367 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.495 | 0.175 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.279 | 0.239 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.093 | -0.147 |
HSSSH | trisulfane | rHS | 1.344 | 2.077 | 0.734 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.219 | -0.181 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.085 | -0.135 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.970 | -0.108 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.385 | -0.506 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.475 | -0.226 |