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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 | 1.425 | 0.350 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.204 | 3.119 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.414 | 2.327 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.254 | 0.778 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
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 | 1.088 | -0.427 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.510 | 0.210 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.679 | -0.103 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.236 | -0.214 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.886 | 0.128 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.422 | 0.102 |
SeO3 | selenium trioxide | rSeO | 1.688 | 1.578 | -0.110 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.279 | 0.239 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.087 | -0.153 |
HSSSH | trisulfane | rHS | 1.344 | 2.071 | 0.727 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.378 | 1.918 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.233 | -0.167 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.089 | -0.131 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.479 | 0.589 |