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 | 1.767 | -1.216 |
C3H8O2 | Propylene glycol | rCO | 1.420 | 2.669 | 1.249 |
C3H8O2 | Propylene glycol | rCC | 1.540 | 2.653 | 1.113 |
C3H8O2 | Propylene glycol | rOH | 1.000 | 1.501 | 0.501 |
C3H8O2 | Propylene glycol | rCH | 1.095 | 0.988 | -0.107 |
C(CH3)3NH2 | 2-Propanamine, 2-methyl- | rNH | 1.048 | 1.456 | 0.408 |
C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.400 | 1.283 |
C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.169 | 0.723 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.412 | 0.337 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.160 | 0.857 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.105 | -0.425 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.390 | 0.291 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.245 | -0.285 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.006 | 0.184 |
CuO | Copper Monoxide | rCuO | 1.724 | 1.595 | -0.129 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.230 | 3.145 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.404 | 2.317 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.263 | 0.787 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.840 | 0.753 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.792 | 0.694 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.502 | 0.432 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.105 | -0.410 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.497 | 0.197 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.679 | 0.472 |
CuCl | Copper monochloride | rCuCl | 2.051 | 1.946 | -0.105 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.245 | 0.164 |
NaK | Sodium Potassium | rNaK | 3.589 | 3.405 | -0.184 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.397 | 0.287 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.189 | -0.261 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.260 | -0.166 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.868 | 0.164 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.402 | -0.356 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.563 | 0.243 |
CuF | Copper monofluoride | rCuF | 1.745 | 1.627 | -0.118 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.256 | 0.216 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.073 | -0.167 |
HSSSH | trisulfane | rHS | 1.344 | 2.071 | 0.727 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.117 | 0.114 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.548 | 0.393 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.452 | 0.134 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.206 | -0.194 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.071 | -0.149 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.971 | -0.108 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.381 | -0.510 |