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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 | 1.422 | 0.347 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.095 | -0.435 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.415 | 0.316 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.215 | 3.130 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.423 | 2.336 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.260 | 0.784 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.830 | 0.743 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.780 | 0.682 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.761 | 0.663 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.511 | 0.441 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.093 | -0.422 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.509 | 0.209 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.696 | 0.489 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.233 | -0.217 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.887 | 0.183 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.274 | -0.151 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.321 | 0.563 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.613 | 0.293 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.307 | 0.152 |
ClOF3 | Chlorine trifluoride oxide | rFCl | 1.603 | 1.707 | 0.104 |