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 | 1.406 | 0.331 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.100 | -0.430 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.388 | 0.289 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.205 | 3.120 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.384 | 2.297 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.253 | 0.777 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.838 | 0.751 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.787 | 0.689 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.760 | 0.662 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.494 | 0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.495 | 0.195 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.970 | -0.107 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.383 | -0.375 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.968 | -0.110 |