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 | 2.062 | -0.921 |
C4H4N2O2 | Uracil | rNH | 0.836 | 1.007 | 0.171 |
C4H4N2O2 | Uracil | rCH | 0.931 | 1.079 | 0.148 |
C4H4N2O2 | Uracil | rNH | 0.877 | 1.010 | 0.133 |
C4H4N2O2 | Uracil | rCH | 0.957 | 1.084 | 0.127 |
C(CH3)3NH2 | 2-Propanamine, 2-methyl- | rNH | 1.048 | 1.474 | 0.426 |
C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.431 | 1.314 |
C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.180 | 0.734 |
C4H8S | Thiophene, tetrahydro- | rCC | 1.532 | 3.307 | 1.775 |
C4H8S | Thiophene, tetrahydro- | rCH | 1.117 | 1.838 | 0.721 |
C4H8S | Thiophene, tetrahydro- | rCS | 1.835 | 2.165 | 0.330 |
C2F4 | Tetrafluoroethylene | rCF | 1.319 | 1.425 | 0.106 |
C2Cl4 | Tetrachloroethylene | rCCl | 1.718 | 1.579 | -0.139 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.421 | 0.346 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 1.415 | 0.112 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | rCF | 1.340 | 1.664 | 0.324 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.096 | -0.434 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.410 | 0.311 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.955 | 0.133 |
CF3 | Trifluoromethyl radical | rCF | 1.318 | 1.431 | 0.113 |
HOCO+ | Hydrocarboxyl cation | rCO | 1.209 | 1.339 | 0.131 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.216 | 3.131 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.423 | 2.336 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.260 | 0.784 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.825 | 0.738 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.780 | 0.682 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.760 | 0.662 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.509 | 0.439 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.094 | -0.421 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.505 | 0.205 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.680 | 0.473 |
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.845 | 1.875 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.673 | 0.112 |
SiF4 | Silicon tetrafluoride | rSiF | 1.554 | 1.713 | 0.159 |
AsF5 | Arsenic pentafluoride | rAsF | 1.711 | 1.920 | 0.209 |
AsF5 | Arsenic pentafluoride | rAsF | 1.656 | 1.835 | 0.179 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.379 | 0.109 |
NO3 | Nitrogen trioxide | rNO | 1.238 | 1.347 | 0.109 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.213 | -0.237 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.951 | -0.149 |
Cu2 | Copper diatomic | rCuCu | 2.220 | 2.061 | -0.158 |
ArH+ | Argon hydride cation | rArH | 1.292 | 1.441 | 0.149 |
Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 3.236 | 0.652 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.574 | -0.131 |
NaO | sodium monoxide | rONa | 2.052 | 1.848 | -0.204 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.045 | 0.287 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.534 | 0.214 |
AlCl | Aluminum monochloride | rAlCl | 2.130 | 2.420 | 0.289 |
B2Cl4 | Diboron tetrachloride | rBB | 1.702 | 1.546 | -0.156 |
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 | 2.087 | -0.153 |
HSSSH | trisulfane | rHS | 1.344 | 2.066 | 0.722 |
Li2+ | lithium diatomic cation | rLiLi | 3.112 | 2.941 | -0.170 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.939 | -0.521 |
B2 | Boron diatomic | rBB | 1.590 | 1.459 | -0.131 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.422 | 0.104 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.088 | -0.132 |
K2 | Potassium diatomic | rKK | 3.905 | 4.092 | 0.187 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 2.683 | -1.208 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.512 | -0.189 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.407 | 0.105 |