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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 | 1.416 | 0.341 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.172 | 0.869 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.091 | -0.439 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.399 | 0.300 |
CH3CHCHCH3 | 2-Butene, (Z)- | rCC | 1.346 | 3.153 | 1.807 |
CH3CHCHCH3 | 2-Butene, (Z)- | rCC | 1.506 | 2.533 | 1.027 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.194 | 3.109 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.402 | 2.315 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.248 | 0.772 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.753 | 0.655 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.500 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.090 | -0.425 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.500 | 0.200 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.667 | 0.460 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.235 | -0.215 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.948 | -0.152 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.362 | 0.604 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.495 | 0.175 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.277 | 0.237 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.084 | -0.156 |
HSSSH | trisulfane | rHS | 1.344 | 2.061 | 0.717 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.214 | -0.186 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.079 | -0.141 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.599 | -0.291 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.483 | -0.218 |