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 | 1.091 | -0.439 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.400 | 0.301 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.200 | 3.115 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.406 | 2.319 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.251 | 0.775 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.821 | 0.734 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.771 | 0.673 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.755 | 0.657 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.502 | 0.432 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.505 | 0.205 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.884 | 0.126 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.048 | -0.107 |