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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 | 2.050 | -0.933 |
C4H4N2O2 | Uracil | rNH | 0.836 | 1.009 | 0.173 |
C4H4N2O2 | Uracil | rCH | 0.931 | 1.080 | 0.149 |
C4H4N2O2 | Uracil | rNH | 0.877 | 1.012 | 0.135 |
C4H4N2O2 | Uracil | rCH | 0.957 | 1.083 | 0.126 |
C(CH3)3NH2 | 2-Propanamine, 2-methyl- | rNH | 1.048 | 1.470 | 0.422 |
C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.424 | 1.307 |
C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.178 | 0.732 |
C4H8S | Thiophene, tetrahydro- | rCC | 1.532 | 3.299 | 1.767 |
C4H8S | Thiophene, tetrahydro- | rCH | 1.117 | 1.836 | 0.719 |
C4H8S | Thiophene, tetrahydro- | rCS | 1.835 | 2.164 | 0.329 |
C2F4 | Tetrafluoroethylene | rCF | 1.319 | 1.426 | 0.107 |
C2Cl4 | Tetrachloroethylene | rCCl | 1.718 | 1.579 | -0.139 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.424 | 0.349 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 1.410 | 0.107 |
CF3CN | Acetonitrile, trifluoro- | rCF | 1.328 | 1.429 | 0.101 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | rCF | 1.340 | 1.665 | 0.325 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.102 | -0.428 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.400 | 0.301 |
CH3SCH2CH3 | Ethane, (methylthio)- | rCS | 1.804 | 1.636 | -0.168 |
CH3SCH2CH3 | Ethane, (methylthio)- | rCS | 1.804 | 1.636 | -0.168 |
CF3 | Trifluoromethyl radical | rCF | 1.318 | 1.431 | 0.113 |
HOCO+ | Hydrocarboxyl cation | rCO | 1.209 | 1.337 | 0.128 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.224 | 3.139 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.427 | 2.340 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.271 | 0.795 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.841 | 0.754 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.790 | 0.692 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.770 | 0.672 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.512 | 0.442 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.101 | -0.414 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.513 | 0.213 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.695 | 0.488 |
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.867 | 1.897 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.680 | 0.119 |
SiF4 | Silicon tetrafluoride | rSiF | 1.554 | 1.713 | 0.159 |
AsF5 | Arsenic pentafluoride | rAsF | 1.711 | 1.924 | 0.213 |
AsF5 | Arsenic pentafluoride | rAsF | 1.656 | 1.833 | 0.177 |
NO3 | Nitrogen trioxide | rNO | 1.238 | 1.346 | 0.108 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.258 | -0.192 |
CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.114 | 0.138 |
Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 3.254 | 0.670 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.574 | -0.130 |
NaO | sodium monoxide | rONa | 2.052 | 1.861 | -0.191 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.994 | 0.236 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.552 | 0.232 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.143 | -0.104 |
AlCl | Aluminum monochloride | rAlCl | 2.130 | 2.420 | 0.289 |
B2Cl4 | Diboron tetrachloride | rBB | 1.702 | 1.547 | -0.155 |
CaF | Calcium monofluoride | rFCa | 1.967 | 2.280 | 0.313 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.286 | 0.246 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.085 | -0.155 |
HSSSH | trisulfane | rHS | 1.344 | 2.071 | 0.728 |
B2F4 | Diboron tetrafluoride | rBB | 1.720 | 1.505 | -0.215 |
B2F4 | Diboron tetrafluoride | rBF | 1.317 | 1.441 | 0.124 |
Li2+ | lithium diatomic cation | rLiLi | 3.112 | 2.966 | -0.146 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.939 | -0.521 |
B2 | Boron diatomic | rBB | 1.590 | 1.440 | -0.150 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.109 | 0.106 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.566 | 0.129 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.223 | -0.177 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.087 | -0.173 |
K2 | Potassium diatomic | rKK | 3.905 | 4.007 | 0.101 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 2.683 | -1.208 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.515 | -0.186 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.034 | -0.267 |