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 | |||
H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.957 | -1.026 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.418 | 0.343 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.165 | 0.862 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.100 | -0.430 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.397 | 0.298 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.221 | 3.136 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.413 | 2.326 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.260 | 0.784 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.836 | 0.749 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.785 | 0.687 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.763 | 0.665 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.503 | 0.433 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.502 | 0.202 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.693 | 0.486 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.241 | -0.209 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.997 | -0.103 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.315 | -0.111 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.027 | 0.269 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.584 | 0.264 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.297 | 0.257 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.097 | -0.143 |
HSSSH | trisulfane | rHS | 1.344 | 2.076 | 0.732 |
B2 | Boron diatomic | rBB | 1.590 | 1.479 | -0.111 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.226 | -0.174 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.091 | -0.129 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.674 | -0.217 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.494 | -0.207 |