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 | |||
H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.931 | -1.052 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.426 | 0.351 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.096 | -0.434 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.414 | 0.315 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.053 | 0.231 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.223 | 3.138 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.429 | 2.342 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.266 | 0.790 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.829 | 0.742 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.780 | 0.682 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.762 | 0.664 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.514 | 0.444 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.095 | -0.420 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.513 | 0.213 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.698 | 0.491 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.720 | 0.127 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.228 | -0.222 |
Ar2 | Argon diatomic | rArAr | 3.758 | 5.699 | 1.941 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.623 | 0.303 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.495 | 0.177 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.237 | -0.163 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.094 | -0.126 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.450 | 0.149 |