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 | 1.413 | 0.338 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.089 | -0.441 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.397 | 0.298 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.189 | 3.104 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.395 | 2.308 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.244 | 0.768 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.819 | 0.732 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.770 | 0.672 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.750 | 0.652 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.088 | -0.427 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.496 | 0.426 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.496 | 0.196 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.968 | -0.109 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.046 | 0.288 |