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 | 1.416 | 0.341 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.168 | 0.865 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.094 | -0.436 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.398 | 0.299 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.019 | 0.197 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.211 | 3.126 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.410 | 2.323 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.253 | 0.777 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.822 | 0.735 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.775 | 0.677 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.757 | 0.659 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.501 | 0.431 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.094 | -0.421 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.497 | 0.197 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.677 | 0.470 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.215 | -0.235 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.994 | -0.106 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.597 | 0.277 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.032 | 0.274 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.271 | 0.231 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.078 | -0.162 |
HSSSH | trisulfane | rHS | 1.344 | 2.067 | 0.723 |
B2 | Boron diatomic | rBB | 1.590 | 1.469 | -0.121 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.113 | 0.111 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.553 | 0.117 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.465 | 0.147 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.214 | -0.186 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.075 | -0.145 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.667 | -0.224 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.480 | -0.221 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.411 | 0.109 |