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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 HSEh1PBE/6-31+G**

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 1.017 -0.372
H2ONH3 Water Ammonia Dimer rNH 2.983 1.909 -1.074
C3H8O2 Propylene glycol rCO 1.420 2.734 1.314
C3H8O2 Propylene glycol rCC 1.540 2.661 1.121
C3H8O2 Propylene glycol rOH 1.000 1.515 0.515
C3H8O2 Propylene glycol rCH 1.095 0.964 -0.131
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.112 -0.233
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.735 -0.114
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.467 1.935
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.504 1.389
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.176 0.684
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.466 0.418
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.419 1.302
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.175 0.729
C3H7SH 1-Propanethiol rSH 1.336 1.125 -0.211
C4H8S Thiophene, tetrahydro- rCC 1.532 3.295 1.763
C4H8S Thiophene, tetrahydro- rCH 1.117 1.835 0.718
C4H8S Thiophene, tetrahydro- rCS 1.835 2.159 0.324
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.667 -0.152
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 2.039 0.217
HNCS Isothiocyanic acid rCN 1.207 1.572 0.366
HNCS Isothiocyanic acid rCS 1.567 1.204 -0.362
CH3SO2NH2 methanesulfonamide rCN 1.207 1.678 0.471
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.328 0.105
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.622 0.109
CaBr Calcium monobromide rCaBr 2.594 2.704 0.110
LiK Lithium Potassium rLiK 3.270 3.397 0.127
GaP Gallium monophosphide rPGa 2.450 2.204 -0.246
CaOH Calcium monohydroxide rOCa 1.976 2.095 0.119
Ar2 Argon dimer rArAr 3.758 4.004 0.246
CaF Calcium monofluoride rFCa 1.967 2.076 0.109
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
CaH Calcium monohydride rCaH 2.003 2.116 0.114
CaCl calcium monochloride rClCa 2.437 2.563 0.126
CaS Calcium sulfide rSCa 2.318 2.475 0.157
AlP Aluminum monophosphide rAlP 2.220 2.080 -0.140
AlN Aluminum nitride rNAl 1.786 1.683 -0.104
K2 Potassium dimer rKK 3.905 4.017 0.112
Mg2 Magnesium diatomic rMgMg 3.891 3.571 -0.320
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
ONNO NO dimer rNN 2.236 1.770 -0.466
CaC Calcium monocarbide rCCa 2.302 2.429 0.128
47 molecules.