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 | 1.427 | 0.352 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.094 | -0.436 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.405 | 0.306 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.213 | 3.128 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.420 | 2.333 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.257 | 0.781 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.776 | 0.678 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.760 | 0.662 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.090 | -0.425 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.509 | 0.209 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.659 | 0.452 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.671 | 0.110 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.663 | -0.119 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.250 | -0.200 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.957 | 0.199 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.434 | 0.114 |
CrH | Chromium hydride | rHCr | 1.655 | 1.780 | 0.125 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.448 | 0.130 |