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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 | |||
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.095 | -0.435 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.416 | 0.317 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.193 | 0.371 |
KOH | Potassium hydroxide | rOK | 2.212 | 2.375 | 0.164 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.699 | 0.493 |
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.815 | 1.845 |
KH | Potassium hydride | rKH | 2.243 | 2.388 | 0.146 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.763 | 0.147 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.461 | 0.191 |
NaK | Sodium Potassium | rNaK | 3.589 | 3.708 | 0.119 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.256 | -0.194 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.291 | 0.533 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.480 | 0.160 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.278 | 0.238 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.090 | -0.150 |
HSSSH | trisulfane | rHS | 1.344 | 2.101 | 0.757 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.175 | 0.173 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.275 | 0.120 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.624 | 0.306 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.241 | -0.159 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.111 | -0.109 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.243 | 0.164 |
K2 | Potassium diatomic | rKK | 3.905 | 4.191 | 0.286 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 5.777 | 1.887 |