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 | 1.418 | 0.343 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.083 | -0.447 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.391 | 0.292 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.176 | 3.091 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.396 | 2.309 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.239 | 0.763 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.810 | 0.723 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.762 | 0.664 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.746 | 0.648 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.081 | -0.434 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.497 | 0.427 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.498 | 0.198 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.621 | -0.161 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.195 | 0.437 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.014 | -0.141 |