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 | 4.180 | 3.095 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.397 | 2.310 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.242 | 0.766 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.811 | 0.724 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.763 | 0.665 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.748 | 0.650 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.083 | -0.432 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.496 | 0.426 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.498 | 0.198 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.618 | -0.164 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.976 | -0.102 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.988 | 0.230 |
S4 | Sulfur tetramer | rSS | 2.155 | 1.996 | -0.159 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.182 | 0.103 |