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 | 1.426 | 0.351 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.408 | 0.309 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.159 | 0.337 |
KOH | Potassium hydroxide | rOK | 2.212 | 2.370 | 0.158 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.204 | 3.119 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.417 | 2.330 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.255 | 0.779 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.825 | 0.738 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.775 | 0.677 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.762 | 0.664 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.506 | 0.436 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.089 | -0.426 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.510 | 0.210 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.684 | 0.477 |
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.807 | 1.837 |
KH | Potassium hydride | rKH | 2.243 | 2.380 | 0.137 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.759 | 0.143 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.802 | 0.209 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.444 | 0.174 |
NaK | Sodium Potassium | rNaK | 3.589 | 3.689 | 0.100 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.255 | -0.195 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.322 | 0.564 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.477 | 0.157 |
SeO3 | selenium trioxide | rSeO | 1.688 | 1.585 | -0.102 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.275 | 0.235 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.086 | -0.154 |
HSSSH | trisulfane | rHS | 1.344 | 2.091 | 0.748 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.844 | 2.384 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.167 | 0.164 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.637 | 0.319 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.238 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.084 | -0.136 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.225 | 0.147 |
K2 | Potassium diatomic | rKK | 3.905 | 4.164 | 0.258 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 5.793 | 1.902 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.496 | 0.194 |