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 | 1.422 | 0.347 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.096 | -0.434 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.414 | 0.315 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.026 | 0.204 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.223 | 3.138 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.428 | 2.341 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.262 | 0.786 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.826 | 0.739 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.780 | 0.682 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.761 | 0.663 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.511 | 0.441 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.095 | -0.420 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.700 | 0.494 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.217 | -0.233 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.836 | 0.131 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.312 | -0.114 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.634 | 0.314 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.011 | 0.253 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.285 | 0.245 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.089 | -0.151 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.115 | 0.113 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.476 | 0.158 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.219 | -0.181 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.083 | -0.137 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.554 | -0.336 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.418 | 0.117 |