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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/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
H2ONH3 Water Ammonia Dimer rNH 2.983 2.050 -0.933
C4H4N2O2 Uracil rNH 0.836 1.009 0.173
C4H4N2O2 Uracil rCH 0.931 1.080 0.149
C4H4N2O2 Uracil rNH 0.877 1.012 0.135
C4H4N2O2 Uracil rCH 0.957 1.083 0.126
C2H6O2S Dimethyl sulfone rSO 1.431 1.635 0.204
C2H6O2S Dimethyl sulfone rCS 1.777 1.575 -0.202
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.471 1.939
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.509 1.394
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.178 0.686
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.470 0.422
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.424 1.307
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.178 0.732
C4H8S Thiophene, tetrahydro- rCC 1.532 3.299 1.767
C4H8S Thiophene, tetrahydro- rCH 1.117 1.836 0.719
C4H8S Thiophene, tetrahydro- rCS 1.835 2.164 0.329
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.429 0.101
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.665 0.325
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 2.037 0.215
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.128
HNCS Isothiocyanic acid rCN 1.207 1.582 0.376
HNCS Isothiocyanic acid rCS 1.567 1.206 -0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.695 0.488
H2SO4 Sulfuric acid rOH 0.970 2.867 1.897
PF3 Phosphorus trifluoride rFP 1.561 1.680 0.119
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
NO3 Nitrogen trioxide rNO 1.238 1.346 0.108
GaP Gallium monophosphide rPGa 2.450 2.258 -0.192
SiP Silicon monophosphide rSiP 2.078 1.897 -0.180
CaOH Calcium monohydroxide rOCa 1.976 2.114 0.138
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.254 0.670
ClOOCl Dichlorine dioxide rOCl 1.704 1.574 -0.130
Ar2 Argon dimer rArAr 3.758 3.994 0.236
Si2 Silicon diatomic rSiSi 2.246 2.143 -0.104
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 1.068 -0.138
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.286 0.246
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
B2F4 Diboron tetrafluoride rBB 1.720 1.505 -0.215
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 1.440 -0.150
CaH Calcium monohydride rCaH 2.003 2.109 0.106
CaCl calcium monochloride rClCa 2.437 2.566 0.129
AlP Aluminum monophosphide rAlP 2.400 2.223 -0.177
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
K2 Potassium dimer rKK 3.905 4.007 0.101
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.515 -0.186
ONNO NO dimer rNN 2.236 1.573 -0.664
CaC Calcium monocarbide rCCa 2.302 2.034 -0.267
63 molecules.