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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 | 1.988 | -0.995 |
C2H6O2S | Dimethyl sulfone | rCS | 1.777 | 1.572 | -0.205 |
C2H6O2S | Dimethyl sulfone | rSO | 1.431 | 1.630 | 0.199 |
C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.421 | 1.304 |
C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.166 | 0.720 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.413 | 0.338 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.191 | 0.888 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | rCF | 1.340 | 1.664 | 0.324 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.094 | -0.436 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.415 | 0.316 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.042 | 0.220 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.222 | 3.137 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.418 | 2.331 |
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 | 1.778 | 0.680 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.762 | 0.664 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.506 | 0.436 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.092 | -0.423 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.680 | 0.473 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.676 | 0.115 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.708 | 0.114 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.390 | 0.120 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.206 | -0.244 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.589 | -0.511 |
Cu2 | Copper diatomic | rCuCu | 2.220 | 2.017 | -0.203 |
ArH+ | Argon hydride cation | rArH | 1.292 | 1.441 | 0.149 |
NaO | sodium monoxide | rONa | 2.052 | 1.929 | -0.123 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.146 | 0.388 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.518 | 0.198 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.260 | 0.220 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.075 | -0.165 |
HSSSH | trisulfane | rHS | 1.344 | 2.067 | 0.724 |
CrH | Chromium hydride | rHCr | 1.655 | 1.783 | 0.128 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.773 | 0.100 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 3.902 | 1.442 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.130 | 0.128 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.559 | 0.122 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.844 | 0.689 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.515 | 0.197 |
HBO | Boron hydride oxide | rBO | 1.200 | 2.388 | 1.188 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.197 | -0.203 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.050 | -0.170 |
K2 | Potassium diatomic | rKK | 3.905 | 4.066 | 0.161 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.393 | 0.502 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.469 | -0.232 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.409 | 0.108 |