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 | |||
H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.957 | -1.026 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.415 | 0.340 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.395 | 0.296 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.948 | 0.126 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.199 | 3.114 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.402 | 2.315 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.249 | 0.773 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.821 | 0.734 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.754 | 0.656 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.499 | 0.429 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.496 | 0.196 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.657 | 0.450 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.212 | -0.238 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.584 | -0.516 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.029 | 0.271 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.506 | 0.186 |
SeO3 | selenium trioxide | rSeO | 1.688 | 1.578 | -0.110 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.266 | 0.226 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.075 | -0.165 |
HSSSH | trisulfane | rHS | 1.344 | 2.051 | 0.707 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.207 | -0.193 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.072 | -0.148 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.642 | -0.248 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.479 | -0.222 |