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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.427 | 0.352 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.187 | 0.884 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.091 | -0.439 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.412 | 0.313 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.124 | 0.302 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.213 | 3.128 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.423 | 2.336 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.257 | 0.781 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.818 | 0.731 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.772 | 0.674 |
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 | 1.089 | -0.426 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.508 | 0.208 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.676 | 0.469 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.712 | 0.119 |
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.734 | -0.130 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.247 | -0.203 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.605 | -0.495 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.222 | 0.464 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.523 | 0.203 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.269 | 0.229 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.080 | -0.160 |
HSSSH | trisulfane | rHS | 1.344 | 2.078 | 0.734 |
CrH | Chromium hydride | rHCr | 1.655 | 1.782 | 0.127 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.689 | 2.229 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.118 | 0.115 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.567 | 0.131 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.519 | 0.202 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.227 | -0.173 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.074 | -0.146 |
K2 | Potassium diatomic | rKK | 3.905 | 4.069 | 0.164 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 5.308 | 1.418 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.408 | 0.106 |