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 | 1.423 | 0.348 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.249 | 3.164 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.440 | 2.353 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.274 | 0.798 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.843 | 0.756 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.790 | 0.692 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.522 | 0.452 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.098 | -0.417 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.526 | 0.226 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.869 | 0.111 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.708 | 0.553 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.187 | 0.108 |