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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 | 1.427 | 0.352 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.098 | -0.432 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.430 | 0.331 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.227 | 3.142 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.437 | 2.350 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.273 | 0.797 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.834 | 0.747 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.784 | 0.686 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.763 | 0.665 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.520 | 0.450 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.096 | -0.419 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.520 | 0.220 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.725 | 0.518 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.184 | 0.104 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.917 | 0.135 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.281 | -0.169 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.936 | 0.232 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.280 | -0.146 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.628 | 0.308 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.745 | 0.102 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.278 | 0.123 |
ClOF3 | Chlorine trifluoride oxide | rFCl | 1.603 | 1.723 | 0.120 |
ClOF3 | Chlorine trifluoride oxide | rFCl | 1.713 | 1.815 | 0.102 |