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 | 1.425 | 0.350 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.403 | 0.304 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.205 | 3.120 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.415 | 2.328 |
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 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.758 | 0.660 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.506 | 0.436 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.088 | -0.427 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.509 | 0.209 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.671 | -0.111 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.906 | 0.148 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.053 | -0.102 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.180 | 0.101 |