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 | 1.011 | 0.175 |
C4H4N2O2 | Uracil | rCH | 0.931 | 1.081 | 0.150 |
C4H4N2O2 | Uracil | rNH | 0.877 | 1.015 | 0.138 |
C4H4N2O2 | Uracil | rCH | 0.957 | 1.085 | 0.128 |
C(CH3)3NH2 | 2-Propanamine, 2-methyl- | rNH | 1.048 | 1.475 | 0.427 |
C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.434 | 1.317 |
C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.182 | 0.736 |
C2F4 | Tetrafluoroethylene | rCF | 1.319 | 1.425 | 0.106 |
C2Cl4 | Tetrachloroethylene | rCCl | 1.718 | 1.579 | -0.139 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.422 | 0.347 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 1.418 | 0.114 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | rCF | 1.340 | 1.665 | 0.325 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.097 | -0.433 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.414 | 0.315 |
CH3SCH2CH3 | Ethane, (methylthio)- | rCS | 1.804 | 1.526 | -0.278 |
CH3SCH2CH3 | Ethane, (methylthio)- | rCS | 1.804 | 1.528 | -0.276 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.024 | 0.202 |
CF3 | Trifluoromethyl radical | rCF | 1.318 | 1.431 | 0.113 |
HOCO+ | Hydrocarboxyl cation | rCO | 1.209 | 1.340 | 0.132 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.226 | 3.141 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.430 | 2.343 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.263 | 0.787 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.827 | 0.740 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.781 | 0.683 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.763 | 0.665 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.511 | 0.441 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.096 | -0.419 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.703 | 0.496 |
HCP+ | Phosphaethyne cation | rCP | 1.601 | 1.086 | -0.515 |
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.883 | 1.913 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.678 | 0.117 |
SiF4 | Silicon tetrafluoride | rSiF | 1.554 | 1.713 | 0.159 |
AsF5 | Arsenic pentafluoride | rAsF | 1.711 | 1.921 | 0.210 |
AsF5 | Arsenic pentafluoride | rAsF | 1.656 | 1.835 | 0.179 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.387 | 0.117 |
NO3 | Nitrogen trioxide | rNO | 1.238 | 1.351 | 0.113 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.217 | -0.233 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.988 | -0.112 |
Cu2 | Copper diatomic | rCuCu | 2.220 | 2.075 | -0.145 |
ArH+ | Argon hydride cation | rArH | 1.292 | 1.441 | 0.149 |
Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 3.247 | 0.663 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.576 | -0.128 |
NaO | sodium monoxide | rONa | 2.052 | 1.846 | -0.205 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.634 | 0.314 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.011 | 0.253 |
AlCl | Aluminum monochloride | rAlCl | 2.130 | 2.420 | 0.289 |
B2Cl4 | Diboron tetrachloride | rBB | 1.702 | 1.545 | -0.157 |
CaF | Calcium monofluoride | rFCa | 1.967 | 2.280 | 0.313 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.285 | 0.245 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.089 | -0.151 |
HSSSH | trisulfane | rHS | 1.344 | 2.078 | 0.735 |
Li2+ | lithium diatomic cation | rLiLi | 3.112 | 2.956 | -0.156 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.939 | -0.521 |
B2 | Boron diatomic | rBB | 1.590 | 1.459 | -0.131 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.118 | 0.115 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.553 | 0.117 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.476 | 0.158 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.219 | -0.181 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.083 | -0.137 |
K2 | Potassium diatomic | rKK | 3.905 | 4.091 | 0.186 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 2.683 | -1.208 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.516 | -0.185 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.418 | 0.117 |