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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 | 1.421 | 0.346 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.100 | -0.430 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.405 | 0.306 |
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 | 1.787 | 0.689 |
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 | 1.507 | 0.207 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.698 | 0.491 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.251 | -0.199 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.321 | -0.105 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.529 | 0.209 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.949 | 0.191 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.302 | 0.262 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.104 | -0.136 |
HSSSH | trisulfane | rHS | 1.344 | 2.080 | 0.737 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.236 | -0.164 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.097 | -0.123 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.571 | -0.320 |