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 | 1.440 | 0.365 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.251 | 3.166 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.455 | 2.368 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.281 | 0.805 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.844 | 0.757 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.794 | 0.696 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.780 | 0.682 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.524 | 0.454 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.100 | -0.415 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.528 | 0.228 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.965 | 0.207 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.203 | 0.124 |