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 | 1.417 | 0.342 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.094 | -0.436 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.401 | 0.302 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.117 | 0.294 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.201 | 3.116 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.403 | 2.316 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.252 | 0.776 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.826 | 0.739 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.777 | 0.679 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.757 | 0.659 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.500 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.092 | -0.423 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.500 | 0.200 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.685 | 0.478 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.732 | 0.116 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.780 | 0.187 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.240 | -0.210 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.000 | 0.242 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.547 | 0.227 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.278 | 0.238 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.086 | -0.154 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.167 | 0.164 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.557 | 0.239 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.218 | -0.182 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.081 | -0.139 |
K2 | Potassium diatomic | rKK | 3.905 | 4.013 | 0.108 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.743 | -0.147 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.491 | 0.190 |