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 | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.427 | 0.352 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.099 | -0.431 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.417 | 0.318 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.980 | 0.157 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.688 | 0.481 |
LiCl- | lithium chloride anion | rLiCl | 2.180 | 2.024 | -0.156 |
HCl+ | hydrogen chloride cation | rHCl | 1.315 | 1.418 | 0.104 |
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.856 | 1.886 |
KH | Potassium hydride | rKH | 2.243 | 2.347 | 0.105 |
NCl3 | nitrogen trichloride | rNCl | 1.754 | 1.898 | 0.145 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.241 | -0.209 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.592 | -0.508 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.877 | 0.173 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.161 | 0.403 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.526 | 0.206 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.267 | 0.227 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.080 | -0.160 |
HSSSH | trisulfane | rHS | 1.344 | 2.084 | 0.741 |
CrH | Chromium hydride | rHCr | 1.655 | 1.806 | 0.151 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.607 | 0.147 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.154 | 0.152 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.293 | 0.138 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.528 | 0.210 |
GeO | Germanium monoxide | rOGe | 1.625 | 1.518 | -0.107 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.229 | -0.171 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.100 | -0.120 |
K2 | Potassium diatomic | rKK | 3.905 | 4.111 | 0.206 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.657 | 0.766 |