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 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.188 | 0.884 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.095 | -0.435 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.412 | 0.313 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.174 | 0.352 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.218 | 3.133 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.426 | 2.339 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.263 | 0.787 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.779 | 0.681 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.765 | 0.667 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.507 | 0.437 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.093 | -0.422 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.510 | 0.210 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.676 | 0.469 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.712 | 0.118 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.676 | -0.106 |
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.735 | -0.129 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.372 | 0.102 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.236 | -0.214 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.603 | -0.497 |
NaO | sodium monoxide | rONa | 2.052 | 1.938 | -0.113 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.211 | 0.453 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.523 | 0.203 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.268 | 0.228 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.079 | -0.161 |
HSSSH | trisulfane | rHS | 1.344 | 2.077 | 0.733 |
CrH | Chromium hydride | rHCr | 1.655 | 1.798 | 0.143 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.016 | 1.556 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.137 | 0.134 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.517 | 0.200 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.215 | -0.185 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.067 | -0.153 |
K2 | Potassium diatomic | rKK | 3.905 | 4.057 | 0.152 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.245 | 0.354 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.408 | 0.107 |