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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 wB97X-D/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.006 -0.388
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
H2ONH3 Water Ammonia Dimer rNH 2.983 2.053 -0.930
C4H4N2O2 Uracil rNH 0.836 1.006 0.170
C4H4N2O2 Uracil rCH 0.931 1.078 0.147
C4H4N2O2 Uracil rNH 0.877 1.010 0.133
C4H4N2O2 Uracil rCH 0.957 1.081 0.124
C2H6O2S Dimethyl sulfone rSO 1.431 1.636 0.205
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 3.461 1.929
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.501 1.386
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.171 0.679
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 2.171 0.725
C4H8S Thiophene, tetrahydro- rCC 1.532 3.295 1.763
C4H8S Thiophene, tetrahydro- rCH 1.117 1.837 0.720
C4H8S Thiophene, tetrahydro- rCS 1.835 2.158 0.323
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
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 1.636 -0.168
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.636 -0.168
CaO Calcium monoxide rOCa 1.822 2.137 0.315
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.128
HNCS Isothiocyanic acid rCS 1.567 1.190 -0.376
HNCS Isothiocyanic acid rCN 1.207 1.577 0.370
CH3SO2NH2 methanesulfonamide rCN 1.207 1.684 0.477
KCl Potassium Chloride rKCl 2.667 2.809 0.142
H2SO4 Sulfuric acid rOH 0.970 2.862 1.892
KH Potassium hydride rKH 2.243 2.343 0.100
KBr Potassium Bromide rKBr 2.821 2.955 0.134
PF3 Phosphorus trifluoride rFP 1.561 1.681 0.120
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
KF Potassium Fluoride rKF 2.171 2.297 0.125
CaBr Calcium monobromide rCaBr 2.594 2.781 0.187
NO3 Nitrogen trioxide rNO 1.238 1.348 0.111
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
SiP Silicon monophosphide rSiP 2.078 1.899 -0.179
CaOH Calcium monohydroxide rOCa 1.976 2.153 0.177
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.279 0.695
ClOOCl Dichlorine dioxide rOCl 1.704 1.575 -0.129
Ar2 Argon dimer rArAr 3.758 4.111 0.353
Si2 Silicon diatomic rSiSi 2.246 2.144 -0.102
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.546 -0.156
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 2.288 0.248
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.088 -0.152
B2F4 Diboron tetrafluoride rBB 1.720 1.501 -0.219
B2F4 Diboron tetrafluoride rBF 1.317 1.439 0.122
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
B2 Boron diatomic rBB 1.590 1.434 -0.156
CaH Calcium monohydride rCaH 2.003 2.166 0.164
CaCl calcium monochloride rClCa 2.437 2.651 0.215
CaS Calcium sulfide rSCa 2.318 2.546 0.229
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
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 1.574 -0.662
CaC Calcium monocarbide rCCa 2.302 2.487 0.186
68 molecules.