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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 | 1.425 | 0.350 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.091 | -0.439 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.406 | 0.307 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.190 | 0.368 |
KOH | Potassium hydroxide | rOK | 2.212 | 2.365 | 0.154 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.199 | 3.114 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.415 | 2.328 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.254 | 0.778 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.823 | 0.736 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.759 | 0.661 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.506 | 0.436 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.511 | 0.211 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.682 | 0.475 |
KH | Potassium hydride | rKH | 2.243 | 2.376 | 0.133 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.759 | 0.143 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.802 | 0.208 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.247 | -0.203 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.309 | 0.551 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.478 | 0.158 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.275 | 0.235 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.085 | -0.155 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.633 | 0.316 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.225 | -0.175 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.076 | -0.144 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.226 | 0.147 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 5.813 | 1.922 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.496 | 0.194 |