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 | 1.094 | -0.436 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.402 | 0.303 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.118 | 0.296 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.200 | 3.115 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.402 | 2.315 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.252 | 0.776 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.825 | 0.738 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.777 | 0.679 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.757 | 0.659 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.500 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.092 | -0.423 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.499 | 0.199 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.686 | 0.479 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.735 | 0.119 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.784 | 0.190 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.403 | 0.133 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.244 | -0.206 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.324 | -0.101 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.554 | 0.234 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.987 | 0.229 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.281 | 0.241 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.086 | -0.154 |
HSSSH | trisulfane | rHS | 1.344 | 2.079 | 0.736 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.360 | -0.100 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.167 | 0.165 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.559 | 0.241 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.220 | -0.180 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.082 | -0.138 |
K2 | Potassium diatomic | rKK | 3.905 | 4.020 | 0.115 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.738 | -0.153 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.493 | 0.192 |