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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
C5H8 | Cyclopentene | rCH | 1.085 | 2.142 | 1.057 |
C5H8 | Cyclopentene | rCC | 1.518 | 2.351 | 0.833 |
C5H8 | Cyclopentene | rCC | 1.350 | 1.503 | 0.153 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.417 | 0.342 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.180 | 0.877 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.403 | 0.304 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.200 | 3.115 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.407 | 2.320 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.252 | 0.776 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.826 | 0.739 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.775 | 0.677 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.755 | 0.657 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.503 | 0.433 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.502 | 0.202 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.674 | 0.467 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.239 | -0.211 |
Ar2 | Argon diatomic | rArAr | 3.758 | 5.992 | 2.234 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.515 | 0.195 |
BeH | beryllium monohydride | rBeH | 1.343 | 1.159 | -0.184 |
BeCl | beryllium monochloride | rBeCl | 1.797 | 1.648 | -0.149 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.283 | 0.243 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.087 | -0.153 |
HSSSH | trisulfane | rHS | 1.344 | 2.066 | 0.723 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.217 | -0.183 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.081 | -0.139 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.608 | -0.283 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.487 | -0.214 |