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 | 1.442 | 0.367 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.259 | 0.956 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.450 | 0.351 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.095 | 0.273 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.197 | 3.112 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.453 | 2.366 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.276 | 0.800 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.830 | 0.743 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.779 | 0.681 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.768 | 0.670 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.539 | 0.469 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.084 | -0.431 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.541 | 0.241 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.630 | 0.423 |
KCl | Potassium Chloride | rKCl | 2.667 | 2.883 | 0.217 |
KH | Potassium hydride | rKH | 2.243 | 2.387 | 0.144 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.716 | 0.122 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.453 | 0.183 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.256 | -0.194 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.987 | -0.113 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.718 | 0.107 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.999 | 0.241 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.519 | 0.199 |
CuF | Copper monofluoride | rCuF | 1.745 | 1.627 | -0.118 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.265 | 0.225 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.074 | -0.166 |
HSSSH | trisulfane | rHS | 1.344 | 2.057 | 0.714 |
CrH | Chromium hydride | rHCr | 1.655 | 1.772 | 0.117 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.607 | 2.147 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.207 | 0.205 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.043 | -0.112 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.577 | 0.260 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.208 | -0.192 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.062 | -0.158 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.181 | 0.102 |
K2 | Potassium diatomic | rKK | 3.905 | 4.187 | 0.281 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.469 | 0.578 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.464 | 0.163 |