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 | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.423 | 0.348 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.100 | -0.430 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.408 | 0.309 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.225 | 3.140 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.426 | 2.339 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.267 | 0.791 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.836 | 0.749 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.788 | 0.690 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.768 | 0.670 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.510 | 0.440 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.510 | 0.210 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.706 | 0.499 |
ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.704 | 0.106 |
N2O3 | Dinitrogen trioxide | rNO | 1.142 | 3.446 | 2.304 |
N2O3 | Dinitrogen trioxide | rNO | 1.202 | 2.541 | 1.339 |
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.140 | -0.724 |
N2O3 | Dinitrogen trioxide | rNO | 1.217 | 1.830 | 0.613 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.254 | -0.196 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.315 | -0.111 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.549 | 0.229 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.603 | -0.288 |