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 | 1.432 | 0.357 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.098 | -0.432 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.415 | 0.316 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.232 | 3.147 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.442 | 2.355 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.271 | 0.795 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.833 | 0.746 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.783 | 0.685 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.516 | 0.446 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.097 | -0.418 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.516 | 0.216 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.698 | 0.492 |