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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/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
H2ONH3 Water Ammonia Dimer rNH 2.983 2.027 -0.956
C4H4N2O2 Uracil rNH 0.836 1.012 0.176
C4H4N2O2 Uracil rCH 0.931 1.076 0.145
C4H4N2O2 Uracil rNH 0.877 1.014 0.137
C4H4N2O2 Uracil rCH 0.957 1.081 0.124
C2H6O2S Dimethyl sulfone rCS 1.777 1.573 -0.204
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.671 0.307
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.470 1.938
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.509 1.394
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.175 0.683
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.484 0.436
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.458 1.341
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.177 0.731
C4H8S Thiophene, tetrahydro- rCC 1.532 3.298 1.766
C4H8S Thiophene, tetrahydro- rCH 1.117 1.842 0.725
C4H8S Thiophene, tetrahydro- rCS 1.835 2.173 0.338
C2F4 Tetrafluoroethylene rCF 1.319 1.427 0.108
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C4H8O2 Ethyl acetate rCO 1.203 1.515 0.312
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.431 0.103
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.634 -0.170
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.635 -0.169
CaO Calcium monoxide rOCa 1.822 2.040 0.218
ZnS Zinc sulfide rSZn 2.046 1.929 -0.117
CuO Copper Monoxide rCuO 1.724 1.596 -0.128
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
HOCO+ Hydrocarboxyl cation rCO 1.209 1.354 0.145
HNCS Isothiocyanic acid rCS 1.567 1.178 -0.389
HNCS Isothiocyanic acid rCN 1.207 1.589 0.382
CH3SO2NH2 methanesulfonamide rCN 1.207 1.636 0.429
H2SO4 Sulfuric acid rOH 0.970 2.915 1.945
NF3 Nitrogen trifluoride rNF 1.365 1.480 0.115
PF3 Phosphorus trifluoride rFP 1.561 1.670 0.109
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
LiK Lithium Potassium rLiK 3.270 3.371 0.101
NO3 Nitrogen trioxide rNO 1.238 1.419 0.182
GaP Gallium monophosphide rPGa 2.450 2.254 -0.196
SiP Silicon monophosphide rSiP 2.078 1.895 -0.182
Cu2 Copper dimer rCuCu 2.220 2.061 -0.158
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.264 0.680
ClOOCl Dichlorine dioxide rOCl 1.704 1.571 -0.134
NaLi lithium sodium rLiNa 2.889 3.002 0.113
Si2 Silicon diatomic rSiSi 2.246 2.132 -0.114
CuF Copper monofluoride rCuF 1.745 1.607 -0.138
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.547 -0.155
BH3NH3 borane ammonia rBH 1.206 1.067 -0.139
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.284 0.244
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
B2F4 Diboron tetrafluoride rBB 1.720 1.502 -0.218
B2F4 Diboron tetrafluoride rBF 1.317 1.441 0.124
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
B2 Boron diatomic rBB 1.590 1.445 -0.145
CaH Calcium monohydride rCaH 2.003 2.173 0.171
CaCl calcium monochloride rClCa 2.437 2.623 0.186
CaS Calcium sulfide rSCa 2.318 2.517 0.199
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
Na2 Sodium diatomic rNaNa 3.079 3.195 0.116
K2 Potassium dimer rKK 3.905 4.053 0.148
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.501 -0.200
ONNO NO dimer rNN 2.236 1.634 -0.602
ZnCN Zinc monocyanide rCZn 1.950 1.836 -0.114
69 molecules.