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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 TPSSh/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
H2ONH3 Water Ammonia Dimer rNH 2.983 2.050 -0.933
C4H4N2O2 Uracil rNH 0.836 1.011 0.175
C4H4N2O2 Uracil rCH 0.931 1.081 0.150
C4H4N2O2 Uracil rNH 0.877 1.015 0.138
C4H4N2O2 Uracil rCH 0.957 1.085 0.128
C2H6O2S Dimethyl sulfone rSO 1.431 1.639 0.208
C2H6O2S Dimethyl sulfone rCS 1.777 1.577 -0.200
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.480 1.948
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.516 1.401
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.183 0.691
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.475 0.427
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.434 1.317
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.182 0.736
C4H8S Thiophene, tetrahydro- rCC 1.532 3.312 1.780
C4H8S Thiophene, tetrahydro- rCH 1.117 1.844 0.727
C4H8S Thiophene, tetrahydro- rCS 1.835 2.167 0.332
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.526 -0.278
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.528 -0.276
CaO Calcium monoxide rOCa 1.822 2.024 0.202
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
HOCO+ Hydrocarboxyl cation rCO 1.209 1.340 0.132
HNCS Isothiocyanic acid rCN 1.207 1.579 0.373
HNCS Isothiocyanic acid rCS 1.567 1.212 -0.355
CH3SO2NH2 methanesulfonamide rCN 1.207 1.703 0.496
H2SO4 Sulfuric acid rOH 0.970 2.883 1.913
NF3 Nitrogen trifluoride rNF 1.365 1.469 0.104
PF3 Phosphorus trifluoride rFP 1.561 1.678 0.117
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
LiK Lithium Potassium rLiK 3.270 3.387 0.117
NO3 Nitrogen trioxide rNO 1.238 1.351 0.113
GaP Gallium monophosphide rPGa 2.450 2.217 -0.233
Ne2 Neon dimer rNeNe 3.100 2.988 -0.112
Cu2 Copper dimer rCuCu 2.220 2.075 -0.145
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.247 0.663
ClOOCl Dichlorine dioxide rOCl 1.704 1.576 -0.128
Ar2 Argon dimer rArAr 3.758 4.011 0.253
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.545 -0.157
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 2.285 0.245
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
B2 Boron diatomic rBB 1.590 1.459 -0.131
CaH Calcium monohydride rCaH 2.003 2.118 0.115
CaCl calcium monochloride rClCa 2.437 2.553 0.117
CaS Calcium sulfide rSCa 2.318 2.476 0.158
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
K2 Potassium dimer rKK 3.905 4.091 0.186
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.516 -0.185
ONNO NO dimer rNN 2.236 1.597 -0.639
CaC Calcium monocarbide rCCa 2.302 2.418 0.117
60 molecules.