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 | 1.418 | 0.343 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.094 | -0.436 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.405 | 0.306 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.119 | 0.297 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.203 | 3.118 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.409 | 2.322 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.254 | 0.778 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.827 | 0.740 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.777 | 0.679 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.758 | 0.660 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.504 | 0.434 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.092 | -0.423 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.503 | 0.203 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.694 | 0.487 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.738 | 0.122 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.788 | 0.195 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.411 | 0.141 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.245 | -0.205 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.871 | 0.106 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.316 | -0.110 |
Ar2 | Argon diatomic | rArAr | 3.758 | 6.055 | 2.297 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.578 | 0.258 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.285 | 0.245 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.090 | -0.150 |
HSSSH | trisulfane | rHS | 1.344 | 2.087 | 0.743 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.354 | -0.106 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.167 | 0.164 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.562 | 0.244 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.221 | -0.179 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.084 | -0.136 |
K2 | Potassium diatomic | rKK | 3.905 | 4.026 | 0.121 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.498 | 0.196 |