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 | 1.407 | 0.332 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.089 | -0.441 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.404 | 0.305 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.202 | 3.117 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.398 | 2.311 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.247 | 0.771 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.769 | 0.671 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.752 | 0.654 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.503 | 0.433 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.086 | -0.429 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.505 | 0.205 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.603 | 0.448 |