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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 | 1.422 | 0.347 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.096 | -0.434 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.405 | 0.306 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.962 | 0.140 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.210 | 3.125 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.420 | 2.333 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.261 | 0.785 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.778 | 0.680 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.759 | 0.661 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.509 | 0.439 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.094 | -0.421 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.106 | 0.348 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.436 | 0.118 |