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 | 1.417 | 0.342 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.402 | 0.303 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.116 | 0.294 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.197 | 3.112 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.404 | 2.317 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.250 | 0.774 |
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 | 1.756 | 0.658 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.501 | 0.431 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.501 | 0.201 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.686 | 0.479 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.733 | 0.117 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.781 | 0.188 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.409 | 0.139 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.240 | -0.210 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.364 | 0.606 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.553 | 0.233 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.279 | 0.239 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.086 | -0.154 |
HSSSH | trisulfane | rHS | 1.344 | 2.079 | 0.736 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.163 | 0.160 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.557 | 0.239 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.218 | -0.182 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.081 | -0.139 |
K2 | Potassium diatomic | rKK | 3.905 | 4.027 | 0.122 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.775 | -0.116 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.571 | 0.270 |