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 | 1.768 | -1.215 |
C3H8O2 | Propylene glycol | rCO | 1.420 | 2.703 | 1.283 |
C3H8O2 | Propylene glycol | rCC | 1.540 | 2.627 | 1.087 |
C3H8O2 | Propylene glycol | rOH | 1.000 | 1.503 | 0.503 |
C3H8O2 | Propylene glycol | rCH | 1.095 | 0.976 | -0.119 |
CH3CHSHCH3 | 2-Propanethiol | rSH | 1.345 | 1.112 | -0.233 |
CH3CHSHCH3 | 2-Propanethiol | rCS | 1.849 | 1.731 | -0.118 |
C(CH3)3NH2 | 2-Propanamine, 2-methyl- | rNH | 1.048 | 1.456 | 0.408 |
C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.404 | 1.287 |
C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.170 | 0.724 |
C3H7SH | 1-Propanethiol | rSH | 1.336 | 1.126 | -0.210 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.413 | 0.338 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.162 | 0.859 |
CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.053 | -0.347 |
CH2SHCH2SH | 1,2-Ethanedithiol | rCS | 1.819 | 1.664 | -0.155 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.105 | -0.425 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.395 | 0.296 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.249 | -0.281 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.024 | 0.202 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.231 | 3.146 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.402 | 2.315 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.265 | 0.789 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.843 | 0.756 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.793 | 0.695 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.503 | 0.433 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.104 | -0.411 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.502 | 0.202 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.676 | 0.469 |
C2H6N2O2 | Dimethylnitroamine | rNO | 1.223 | 1.330 | 0.107 |
C4H5N | Cyclopropanecarbonitrile | rCC | 1.513 | 1.620 | 0.107 |
NaK | Sodium Potassium | rNaK | 3.589 | 3.404 | -0.185 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.174 | -0.276 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.265 | -0.161 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.861 | 0.156 |
NaO | sodium monoxide | rONa | 2.052 | 1.926 | -0.126 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.449 | -0.309 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.552 | 0.232 |
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 | 0.728 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.115 | 0.112 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.546 | 0.391 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.456 | 0.138 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.207 | -0.193 |
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 | 3.382 | -0.508 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.909 | 0.208 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.412 | 0.110 |