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 | 1.960 | -1.023 |
C3H8O2 | Propylene glycol | rCO | 1.420 | 2.744 | 1.324 |
C3H8O2 | Propylene glycol | rCC | 1.540 | 2.676 | 1.136 |
C3H8O2 | Propylene glycol | rOH | 1.000 | 1.520 | 0.520 |
C3H8O2 | Propylene glycol | rCH | 1.095 | 0.964 | -0.131 |
C4H4N2O2 | Uracil | rNH | 0.836 | 1.007 | 0.171 |
C4H4N2O2 | Uracil | rCH | 0.931 | 1.078 | 0.147 |
C4H4N2O2 | Uracil | rNH | 0.877 | 1.010 | 0.133 |
C4H4N2O2 | Uracil | rCH | 0.957 | 1.082 | 0.125 |
CH3CHSHCH3 | 2-Propanethiol | rSH | 1.345 | 1.112 | -0.233 |
CH3CHSHCH3 | 2-Propanethiol | rCS | 1.849 | 1.740 | -0.109 |
C(CH3)3NH2 | 2-Propanamine, 2-methyl- | rNH | 1.048 | 1.477 | 0.429 |
C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.431 | 1.314 |
C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.176 | 0.730 |
C3H7SH | 1-Propanethiol | rSH | 1.336 | 1.124 | -0.212 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.422 | 0.347 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.195 | 0.892 |
CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.051 | -0.349 |
CH2SHCH2SH | 1,2-Ethanedithiol | rCS | 1.819 | 1.669 | -0.150 |
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 | 2.130 | 0.308 |
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 |
C2H6N2O2 | Dimethylnitroamine | rNO | 1.223 | 1.333 | 0.110 |
C4H5N | Cyclopropanecarbonitrile | rCC | 1.513 | 1.627 | 0.114 |
KCl | Potassium Chloride | rKCl | 2.667 | 2.807 | 0.140 |
ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.716 | 0.118 |
KBr | Potassium Bromide | rKBr | 2.821 | 2.962 | 0.141 |
KF | Potassium Fluoride | rKF | 2.171 | 2.305 | 0.134 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.750 | 0.134 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.802 | 0.209 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.377 | 0.107 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.268 | -0.182 |
CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.138 | 0.162 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.867 | 0.102 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.815 | 0.111 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.366 | 0.608 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.604 | 0.284 |
CaF | Calcium monofluoride | rFCa | 1.967 | 2.142 | 0.175 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.298 | 0.258 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.096 | -0.144 |
HSSSH | trisulfane | rHS | 1.344 | 2.108 | 0.764 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.171 | 0.169 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.650 | 0.213 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.576 | 0.258 |
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 | 9.432 | 5.542 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.519 | 0.217 |