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 | 1.419 | 0.344 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.415 | 0.316 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.207 | 3.122 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.416 | 2.329 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.255 | 0.779 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.827 | 0.740 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.777 | 0.679 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.758 | 0.660 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.507 | 0.437 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.686 | 0.479 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.235 | -0.215 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.080 | 0.322 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.529 | 0.209 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.285 | 0.245 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.090 | -0.150 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.217 | -0.183 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.083 | -0.137 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.551 | -0.339 |