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 | 1.102 | -0.428 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.399 | 0.300 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.228 | 3.143 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.418 | 2.331 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.266 | 0.790 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.840 | 0.753 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.789 | 0.691 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.506 | 0.436 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.102 | -0.413 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.505 | 0.205 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.698 | 0.491 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.247 | -0.203 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.841 | -0.259 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.302 | -0.124 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.575 | 0.255 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.873 | 0.115 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.305 | 0.265 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.102 | -0.138 |
HSSSH | trisulfane | rHS | 1.344 | 2.080 | 0.737 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.231 | -0.169 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.095 | -0.125 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.572 | -0.318 |