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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-pVTZ

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 1.009 -0.380
H2ONH3 Water Ammonia Dimer rNH 2.983 2.058 -0.925
C4H4N2O2 Uracil rNH 0.836 1.004 0.168
C4H4N2O2 Uracil rCH 0.931 1.076 0.145
C4H4N2O2 Uracil rNH 0.877 1.008 0.131
C4H4N2O2 Uracil rCH 0.957 1.080 0.123
C2H6O2S Dimethyl sulfone rCS 1.777 1.572 -0.205
C2H6O2S Dimethyl sulfone rSO 1.431 1.629 0.198
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.457 1.925
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.500 1.385
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.168 0.676
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.466 0.418
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.417 1.300
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.168 0.722
C4H8S Thiophene, tetrahydro- rCC 1.532 3.290 1.758
C4H8S Thiophene, tetrahydro- rCH 1.117 1.830 0.713
C4H8S Thiophene, tetrahydro- rCS 1.835 2.155 0.320
C2F4 Tetrafluoroethylene rCF 1.319 1.426 0.107
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
C4H8O2 Ethyl acetate rCO 1.203 1.503 0.300
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.428 0.100
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
CF3 Trifluoromethyl radical rCF 1.318 1.431 0.113
HOCO+ Hydrocarboxyl cation rCO 1.209 1.336 0.128
HNCS Isothiocyanic acid rCS 1.567 1.194 -0.373
HNCS Isothiocyanic acid rCN 1.207 1.571 0.364
CH3SO2NH2 methanesulfonamide rCN 1.207 1.666 0.459
H2SO4 Sulfuric acid rOH 0.970 2.843 1.873
PF3 Phosphorus trifluoride rFP 1.561 1.674 0.113
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
NO3 Nitrogen trioxide rNO 1.238 1.344 0.106
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
SiP Silicon monophosphide rSiP 2.078 1.895 -0.183
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Na2Cl2 Disodium dichloride rNaCl 2.584 3.244 0.660
ClOOCl Dichlorine dioxide rOCl 1.704 1.572 -0.133
Ar2 Argon dimer rArAr 3.758 4.112 0.354
Si2 Silicon diatomic rSiSi 2.246 2.142 -0.104
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
B2Cl4 Diboron tetrachloride rBB 1.702 1.548 -0.154
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 2.287 0.247
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
B2F4 Diboron tetrafluoride rBB 1.720 1.500 -0.220
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 1.431 -0.159
TiCl Titanium Monochloride rClTi 2.265 2.367 0.103
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.522 -0.179
ONNO NO dimer rNN 2.236 1.572 -0.664
CaC Calcium monocarbide rCCa 2.302 2.022 -0.279
58 molecules.