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 | 1.421 | 0.346 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.100 | -0.430 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.404 | 0.305 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.222 | 3.137 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.419 | 2.332 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.264 | 0.788 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.836 | 0.749 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.788 | 0.690 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.507 | 0.437 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.508 | 0.208 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.697 | 0.490 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.248 | -0.202 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.324 | -0.102 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.963 | 0.205 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.523 | 0.203 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.299 | 0.259 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.104 | -0.136 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.233 | -0.167 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.096 | -0.124 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.576 | -0.315 |