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 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.404 | 0.305 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.003 | 0.181 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.207 | 3.122 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.414 | 2.327 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.255 | 0.779 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.823 | 0.736 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.756 | 0.658 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.507 | 0.437 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.090 | -0.425 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.505 | 0.205 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.667 | 0.461 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.217 | -0.233 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.477 | 0.157 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.886 | 0.128 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.587 | 0.432 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.444 | 0.127 |