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 | 1.414 | 0.339 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.090 | -0.440 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.400 | 0.301 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.118 | 0.296 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.191 | 3.106 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.397 | 2.310 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.245 | 0.769 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.822 | 0.735 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.772 | 0.674 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.753 | 0.655 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.498 | 0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.089 | -0.426 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.497 | 0.197 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.681 | 0.474 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.730 | 0.114 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.785 | 0.192 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.376 | 0.106 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.239 | -0.211 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.038 | 0.280 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.567 | 0.247 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.274 | 0.234 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.082 | -0.158 |
HSSSH | trisulfane | rHS | 1.344 | 2.074 | 0.730 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.168 | 0.165 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.555 | 0.238 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.215 | -0.185 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.078 | -0.142 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.117 | 0.226 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.496 | 0.194 |