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 | 1.424 | 0.349 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.216 | 3.131 |
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 | 1.836 | 0.749 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.787 | 0.689 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.769 | 0.671 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.512 | 0.442 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.097 | -0.418 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.515 | 0.215 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.175 | 0.417 |