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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 | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.426 | 0.351 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.099 | -0.431 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.417 | 0.318 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.233 | 3.148 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.435 | 2.348 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.271 | 0.795 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.837 | 0.750 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.787 | 0.689 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.770 | 0.672 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.517 | 0.447 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.097 | -0.418 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.520 | 0.220 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.713 | 0.506 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.266 | -0.184 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.155 | 0.397 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.515 | 0.195 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.757 | 0.114 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.651 | 0.496 |
ClOF3 | Chlorine trifluoride oxide | rFCl | 1.603 | 1.710 | 0.107 |