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 | 2.064 | -0.919 |
C4H4N2O2 | Uracil | rNH | 0.836 | 1.009 | 0.173 |
C4H4N2O2 | Uracil | rCH | 0.931 | 1.081 | 0.150 |
C4H4N2O2 | Uracil | rNH | 0.877 | 1.012 | 0.135 |
C4H4N2O2 | Uracil | rCH | 0.957 | 1.085 | 0.128 |
CH2BrCl | Methane, bromochloro- | rCBr | 1.928 | 1.086 | -0.842 |
CH2BrCl | Methane, bromochloro- | rCCl | 1.755 | 1.086 | -0.669 |
CH2BrCl | Methane, bromochloro- | rHC | 1.115 | 1.780 | 0.665 |
C(CH3)3NH2 | 2-Propanamine, 2-methyl- | rNH | 1.048 | 1.481 | 0.433 |
C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.437 | 1.320 |
C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.178 | 0.732 |
C4H8S | Thiophene, tetrahydro- | rCC | 1.532 | 3.309 | 1.777 |
C4H8S | Thiophene, tetrahydro- | rCH | 1.117 | 1.844 | 0.727 |
C4H8S | Thiophene, tetrahydro- | rCS | 1.835 | 2.163 | 0.328 |
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 | 0.115 |
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 | 1.096 | -0.434 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.415 | 0.316 |
CH3SCH2CH3 | Ethane, (methylthio)- | rCS | 1.804 | 1.635 | -0.169 |
CH3SCH2CH3 | Ethane, (methylthio)- | rCS | 1.804 | 1.635 | -0.169 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.218 | 3.133 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.415 | 2.328 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.260 | 0.784 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.830 | 0.743 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.781 | 0.683 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.760 | 0.662 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.506 | 0.436 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.095 | -0.420 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.704 | 0.498 |
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.841 | 1.871 |
SiF4 | Silicon tetrafluoride | rSiF | 1.554 | 1.713 | 0.159 |
AsF5 | Arsenic pentafluoride | rAsF | 1.711 | 1.919 | 0.208 |
AsF5 | Arsenic pentafluoride | rAsF | 1.656 | 1.836 | 0.180 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.771 | 0.174 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.898 | 0.116 |
NO3 | Nitrogen trioxide | rNO | 1.238 | 1.345 | 0.108 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 3.000 | -0.100 |
Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 3.257 | 0.673 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.571 | -0.133 |
NaO | sodium monoxide | rONa | 2.052 | 1.864 | -0.187 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.946 | 0.188 |
AlCl | Aluminum monochloride | rAlCl | 2.130 | 2.420 | 0.289 |
B2Cl4 | Diboron tetrachloride | rBB | 1.702 | 1.544 | -0.158 |
CaF | Calcium monofluoride | rFCa | 1.967 | 2.280 | 0.313 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.300 | 0.260 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.097 | -0.143 |
HSSSH | trisulfane | rHS | 1.344 | 2.086 | 0.743 |
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 | 1.459 | -0.131 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.468 | 0.208 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.240 | -0.160 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 2.683 | -1.208 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.526 | -0.175 |