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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=FULL/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 2.069 -0.914
C4H4N2O2 Uracil rNH 0.836 1.004 0.168
C4H4N2O2 Uracil rCH 0.931 1.075 0.144
C4H4N2O2 Uracil rNH 0.877 1.008 0.131
C4H4N2O2 Uracil rCH 0.957 1.079 0.122
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
C2H6O2S Dimethyl sulfone rCS 1.777 1.576 -0.201
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
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 2.167 0.675
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.470 0.422
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 3.289 1.757
C4H8S Thiophene, tetrahydro- rCH 1.117 1.834 0.717
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 1.430 0.102
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 2.157 0.335
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 1.570 0.363
HNCS Isothiocyanic acid rCS 1.567 1.205 -0.362
CH3SO2NH2 methanesulfonamide rCN 1.207 1.671 0.464
KCl Potassium Chloride rKCl 2.667 2.768 0.101
H2SO4 Sulfuric acid rOH 0.970 2.868 1.898
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
CaBr Calcium monobromide rCaBr 2.594 2.727 0.134
NO3 Nitrogen trioxide rNO 1.238 1.379 0.141
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
CaOH Calcium monohydroxide rOCa 1.976 2.124 0.148
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.261 0.677
ClOOCl Dichlorine dioxide rOCl 1.704 1.577 -0.128
CP Carbon monophosphide rCP 1.562 1.705 0.143
Ar2 Argon dimer rArAr 3.758 4.062 0.304
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.551 -0.151
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 2.263 0.223
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.076 -0.164
Be2 Beryllium diatomic rBeBe 2.460 2.720 0.260
B2 Boron diatomic rBB 1.590 1.443 -0.147
CaH Calcium monohydride rCaH 2.003 2.108 0.105
CaCl calcium monochloride rClCa 2.437 2.566 0.129
CaS Calcium sulfide rSCa 2.318 2.518 0.200
AlP Aluminum monophosphide rAlP 2.220 2.065 -0.155
K2 Potassium dimer rKK 3.905 4.073 0.168
Mg2 Magnesium diatomic rMgMg 3.891 4.200 0.310
Al2 Aluminum diatomic rAlAl 2.701 2.509 -0.193
ONNO NO dimer rNN 2.236 1.566 -0.670
CaC Calcium monocarbide rCCa 2.302 2.430 0.128
60 molecules.