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 | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.420 | 0.345 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.088 | -0.442 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.401 | 0.302 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.658 | 0.451 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.670 | 0.109 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.222 | -0.228 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.051 | 0.293 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.423 | 0.103 |
SeO3 | selenium trioxide | rSeO | 1.688 | 1.577 | -0.111 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.268 | 0.228 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.081 | -0.159 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.228 | -0.172 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.093 | -0.127 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.011 | 0.120 |