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 | 1.418 | 0.343 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.201 | 3.116 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.411 | 2.324 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.254 | 0.778 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.772 | 0.674 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.754 | 0.656 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.510 | 0.210 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.981 | 0.223 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.600 | 0.445 |