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 | 1.422 | 0.347 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.412 | 0.313 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.129 | 0.307 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.203 | 3.118 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.417 | 2.330 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.258 | 0.782 |
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 | 1.757 | 0.659 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.508 | 0.208 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.706 | 0.499 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.750 | 0.134 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.802 | 0.209 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.268 | -0.182 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.867 | 0.102 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.816 | 0.112 |
Ar2 | Argon diatomic | rArAr | 3.758 | 6.187 | 2.429 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.603 | 0.283 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.298 | 0.258 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.096 | -0.144 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.575 | 0.257 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.236 | -0.164 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.094 | -0.126 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 9.852 | 5.962 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.522 | 0.220 |