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 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.167 | 0.864 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.403 | 0.304 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.989 | 0.167 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.210 | 3.125 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.418 | 2.331 |
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 | 1.775 | 0.677 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.759 | 0.661 |
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 | 1.508 | 0.208 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.656 | 0.450 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.663 | -0.119 |
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.711 | -0.153 |
NaK | Sodium Potassium | rNaK | 3.589 | 3.459 | -0.130 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.242 | -0.208 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.542 | -0.558 |
Cu2 | Copper diatomic | rCuCu | 2.220 | 2.049 | -0.170 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.960 | 0.202 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.433 | 0.113 |
SeO3 | selenium trioxide | rSeO | 1.688 | 1.572 | -0.115 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.273 | 0.233 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.080 | -0.160 |
HSSSH | trisulfane | rHS | 1.344 | 2.067 | 0.724 |
CrH | Chromium hydride | rHCr | 1.655 | 1.779 | 0.124 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.132 | 1.672 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.444 | 0.127 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.224 | -0.176 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.082 | -0.138 |
K2 | Potassium diatomic | rKK | 3.905 | 4.032 | 0.127 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.488 | 0.597 |