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 | 2.072 | -0.911 |
C4H4N2O2 | Uracil | rNH | 0.836 | 1.004 | 0.168 |
C4H4N2O2 | Uracil | rCH | 0.931 | 1.076 | 0.145 |
C4H4N2O2 | Uracil | rNH | 0.877 | 1.007 | 0.130 |
C4H4N2O2 | Uracil | rCH | 0.957 | 1.080 | 0.123 |
C(CH3)3NH2 | 2-Propanamine, 2-methyl- | rNH | 1.048 | 1.468 | 0.420 |
C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.421 | 1.304 |
C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.166 | 0.720 |
C2F4 | Tetrafluoroethylene | rCF | 1.319 | 1.425 | 0.106 |
C2Cl4 | Tetrachloroethylene | rCCl | 1.718 | 1.579 | -0.139 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.428 | 0.353 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 1.414 | 0.111 |
CF3CN | Acetonitrile, trifluoro- | rCF | 1.328 | 1.429 | 0.101 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | rCF | 1.340 | 1.664 | 0.324 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.091 | -0.439 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.414 | 0.315 |
CH3SCH2CH3 | Ethane, (methylthio)- | rCS | 1.804 | 1.527 | -0.277 |
CH3SCH2CH3 | Ethane, (methylthio)- | rCS | 1.804 | 1.529 | -0.275 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.188 | 0.366 |
CF3 | Trifluoromethyl radical | rCF | 1.318 | 1.430 | 0.112 |
HOCO+ | Hydrocarboxyl cation | rCO | 1.209 | 1.337 | 0.129 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.209 | 3.124 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.423 | 2.336 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.259 | 0.783 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.819 | 0.732 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.759 | 0.661 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.509 | 0.439 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.513 | 0.213 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.674 | 0.467 |
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.860 | 1.890 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.675 | 0.114 |
SiF4 | Silicon tetrafluoride | rSiF | 1.554 | 1.713 | 0.159 |
AsF5 | Arsenic pentafluoride | rAsF | 1.711 | 1.923 | 0.212 |
AsF5 | Arsenic pentafluoride | rAsF | 1.656 | 1.834 | 0.178 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.730 | 0.137 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.676 | -0.106 |
NO3 | Nitrogen trioxide | rNO | 1.238 | 1.379 | 0.141 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.223 | -0.227 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.987 | -0.113 |
ArH+ | Argon hydride cation | rArH | 1.292 | 1.441 | 0.149 |
Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 3.259 | 0.675 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.578 | -0.127 |
CP | Carbon monophosphide | rCP | 1.562 | 1.680 | 0.117 |
NaO | sodium monoxide | rONa | 2.052 | 1.862 | -0.190 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.068 | 0.310 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.510 | 0.190 |
AlCl | Aluminum monochloride | rAlCl | 2.130 | 2.420 | 0.289 |
B2Cl4 | Diboron tetrachloride | rBB | 1.702 | 1.550 | -0.152 |
CaF | Calcium monofluoride | rFCa | 1.967 | 2.280 | 0.313 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.267 | 0.227 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.079 | -0.161 |
HSSSH | trisulfane | rHS | 1.344 | 2.071 | 0.728 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.939 | -0.521 |
B2 | Boron diatomic | rBB | 1.590 | 1.443 | -0.147 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.108 | 0.106 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.559 | 0.122 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.518 | 0.200 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.217 | -0.183 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.068 | -0.152 |
K2 | Potassium diatomic | rKK | 3.905 | 4.075 | 0.170 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 2.683 | -1.208 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.514 | -0.187 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.430 | 0.129 |