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 | 2.048 | -0.935 |
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 | 1.084 | 0.127 |
C(CH3)3NH2 | 2-Propanamine, 2-methyl- | rNH | 1.048 | 1.468 | 0.420 |
C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.423 | 1.306 |
C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.178 | 0.732 |
C4H8S | Thiophene, tetrahydro- | rCC | 1.532 | 3.301 | 1.769 |
C4H8S | Thiophene, tetrahydro- | rCH | 1.117 | 1.837 | 0.720 |
C4H8S | Thiophene, tetrahydro- | rCS | 1.835 | 2.164 | 0.329 |
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 | 1.409 | 0.106 |
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 | 1.401 | 0.302 |
CH3SCH2CH3 | Ethane, (methylthio)- | rCS | 1.804 | 1.636 | -0.168 |
CH3SCH2CH3 | Ethane, (methylthio)- | rCS | 1.804 | 1.636 | -0.168 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.015 | 0.193 |
CF3 | Trifluoromethyl radical | rCF | 1.318 | 1.430 | 0.112 |
HOCO+ | Hydrocarboxyl cation | rCO | 1.209 | 1.337 | 0.128 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.213 | 3.128 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.421 | 2.334 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.262 | 0.786 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.827 | 0.740 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.780 | 0.682 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.763 | 0.665 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.508 | 0.438 |
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 | 1.679 | 0.473 |
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.861 | 1.891 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.674 | 0.113 |
SiF4 | Silicon tetrafluoride | rSiF | 1.554 | 1.713 | 0.159 |
AsF5 | Arsenic pentafluoride | rAsF | 1.711 | 1.922 | 0.211 |
AsF5 | Arsenic pentafluoride | rAsF | 1.656 | 1.834 | 0.178 |
NO3 | Nitrogen trioxide | rNO | 1.238 | 1.345 | 0.107 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.231 | -0.219 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.974 | -0.103 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.990 | -0.110 |
Cu2 | Copper diatomic | rCuCu | 2.220 | 2.088 | -0.132 |
Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 3.249 | 0.665 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.575 | -0.129 |
NaO | sodium monoxide | rONa | 2.052 | 1.848 | -0.204 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.050 | 0.292 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.567 | 0.247 |
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 | 2.287 | 0.247 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.086 | -0.154 |
HSSSH | trisulfane | rHS | 1.344 | 2.071 | 0.727 |
B2F4 | Diboron tetrafluoride | rBB | 1.720 | 1.501 | -0.219 |
B2F4 | Diboron tetrafluoride | rBF | 1.317 | 1.439 | 0.122 |
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 | 1.439 | -0.151 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.112 | 0.109 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.552 | 0.116 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.460 | 0.142 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.086 | -0.134 |
K2 | Potassium diatomic | rKK | 3.905 | 4.006 | 0.101 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 2.683 | -1.208 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.516 | -0.186 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.407 | 0.106 |