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 | 1.437 | 0.362 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.105 | -0.425 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.409 | 0.310 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.251 | 3.166 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.449 | 2.362 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.278 | 0.802 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.845 | 0.758 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.795 | 0.697 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.779 | 0.681 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.520 | 0.450 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.102 | -0.413 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.522 | 0.222 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.699 | 0.492 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.276 | -0.174 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.157 | 0.399 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.505 | 0.185 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.307 | 0.267 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.105 | -0.135 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.922 | 2.462 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.264 | -0.136 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.211 | 0.132 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 5.289 | 1.399 |