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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at MP3/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
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
C2H6O2S Dimethyl sulfone rSO 1.431 1.633 0.202
C2H6O2S Dimethyl sulfone rCS 1.777 1.576 -0.201
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.458 1.926
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.502 1.387
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.168 0.676
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
C4H8S Thiophene, tetrahydro- rCC 1.532 3.291 1.759
C4H8S Thiophene, tetrahydro- rCH 1.117 1.835 0.718
C4H8S Thiophene, tetrahydro- rCS 1.835 2.158 0.323
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
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
HNCS Isothiocyanic acid rCN 1.207 1.571 0.365
HNCS Isothiocyanic acid rCS 1.567 1.206 -0.361
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
CaBr Calcium monobromide rCaBr 2.594 2.730 0.137
NO3 Nitrogen trioxide rNO 1.238 1.379 0.141
GaP Gallium monophosphide rPGa 2.450 2.223 -0.227
Ne2 Neon dimer 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
Ar2 Argon dimer rArAr 3.758 4.068 0.310
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.550 -0.152
BH3NH3 borane ammonia rBH 1.206 1.068 -0.138
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
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 2.220 2.068 -0.152
K2 Potassium dimer 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
ONNO NO dimer rNN 2.236 1.567 -0.669
CaC Calcium monocarbide rCCa 2.302 2.430 0.129
60 molecules.