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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 | 1.100 | -0.430 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.416 | 0.317 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.044 | 0.222 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.237 | 3.152 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.428 | 2.341 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.268 | 0.792 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.833 | 0.746 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.786 | 0.688 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.766 | 0.668 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.510 | 0.440 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.100 | -0.415 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.507 | 0.207 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.720 | 0.513 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.190 | 0.109 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.728 | 0.135 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.889 | 0.107 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.899 | 0.141 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.502 | 0.347 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.501 | 0.183 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.458 | 0.157 |