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 | 1.433 | 0.358 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.175 | 0.872 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.097 | -0.433 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.408 | 0.309 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.224 | 3.139 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.432 | 2.345 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.266 | 0.790 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.832 | 0.745 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.783 | 0.685 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.769 | 0.671 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.514 | 0.444 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.093 | -0.422 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.517 | 0.217 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.436 | 0.678 |