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 | 1.092 | -0.438 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.404 | 0.305 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.120 | 0.298 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.199 | 3.114 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.405 | 2.318 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.249 | 0.773 |
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 | 1.757 | 0.659 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.501 | 0.431 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.089 | -0.426 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.501 | 0.201 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.682 | 0.475 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.727 | 0.111 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.780 | 0.187 |
NaK | Sodium Potassium | rNaK | 3.589 | 3.414 | -0.175 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.255 | -0.195 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.091 | 0.333 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.517 | 0.197 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.272 | 0.232 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.079 | -0.161 |
HSSSH | trisulfane | rHS | 1.344 | 2.081 | 0.737 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.167 | 0.165 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.558 | 0.240 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.219 | -0.181 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.094 | -0.126 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.200 | 0.310 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.490 | 0.189 |