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 | 1.430 | 0.355 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.198 | 0.895 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.419 | 0.320 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.218 | 3.133 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.428 | 2.341 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.261 | 0.785 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.822 | 0.735 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.776 | 0.678 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.762 | 0.664 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.511 | 0.441 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.089 | -0.426 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.514 | 0.214 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.682 | 0.475 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.731 | 0.137 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.376 | 0.106 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.244 | -0.206 |
CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.114 | 0.138 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.084 | 0.326 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.512 | 0.192 |
CaF | Calcium monofluoride | rFCa | 1.967 | 2.097 | 0.130 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.270 | 0.230 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.081 | -0.159 |
HSSSH | trisulfane | rHS | 1.344 | 2.081 | 0.738 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 5.171 | 2.711 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.123 | 0.121 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.574 | 0.137 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.524 | 0.206 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.240 | -0.160 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.113 | -0.107 |
K2 | Potassium diatomic | rKK | 3.905 | 4.093 | 0.188 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 5.249 | 1.358 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.297 | -0.404 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.435 | 0.134 |