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 | 1.426 | 0.351 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.091 | -0.439 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.406 | 0.307 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.206 | 3.121 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.415 | 2.328 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.255 | 0.779 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.757 | 0.659 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.509 | 0.439 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.511 | 0.211 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.664 | 0.458 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.671 | 0.110 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.677 | -0.105 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.240 | -0.210 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 3.000 | -0.100 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.129 | 0.371 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.426 | 0.106 |
SeO3 | selenium trioxide | rSeO | 1.688 | 1.581 | -0.107 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.280 | 0.240 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.087 | -0.153 |
HSSSH | trisulfane | rHS | 1.344 | 2.073 | 0.729 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.733 | 2.273 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.239 | -0.161 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.102 | -0.118 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.577 | 0.687 |