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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/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
H2ONH3 Water Ammonia Dimer rNH 2.983 1.909 -1.074
C3H8O2 Propylene glycol rCO 1.420 2.728 1.308
C3H8O2 Propylene glycol rCC 1.540 2.648 1.108
C3H8O2 Propylene glycol rOH 1.000 1.515 0.515
C3H8O2 Propylene glycol rCH 1.095 0.966 -0.129
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.113 -0.232
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.734 -0.115
C(CH3)3NH2 2-Propanamine, 2-methyl- rCC 1.532 3.466 1.934
C(CH3)3NH2 2-Propanamine, 2-methyl- rCH 1.115 2.502 1.387
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.176 0.684
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.468 0.420
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.417 1.300
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.175 0.729
C3H7SH 1-Propanethiol rSH 1.336 1.126 -0.210
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 2.158 0.323
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.666 -0.153
CaO Calcium monoxide rOCa 1.822 2.019 0.197
HNCS Isothiocyanic acid rCN 1.207 1.575 0.368
HNCS Isothiocyanic acid rCS 1.567 1.204 -0.362
CH3SO2NH2 methanesulfonamide rCN 1.207 1.682 0.475
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.327 0.104
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.621 0.108
He2+ helium dimer cation rHeHe 1.081 1.209 0.128
LiK Lithium Potassium rLiK 3.270 3.394 0.124
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
Ne2 Neon dimer rNeNe 3.100 2.520 -0.580
Cu2 Copper dimer rCuCu 2.220 2.022 -0.198
Ar2 Argon dimer rArAr 3.758 3.917 0.159
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 2.118 0.116
FO2 Dioxygen monofluoride rFO 1.649 1.547 -0.102
CaCl calcium monochloride rClCa 2.437 2.554 0.118
CaS Calcium sulfide rSCa 2.318 2.471 0.153
AlP Aluminum monophosphide rAlP 2.220 2.080 -0.140
K2 Potassium dimer rKK 3.905 4.017 0.112
Mg2 Magnesium diatomic rMgMg 3.891 3.570 -0.320
Al2 Aluminum diatomic rAlAl 2.701 2.909 0.208
ONNO NO dimer rNN 2.236 1.791 -0.445
CaC Calcium monocarbide rCCa 2.302 2.409 0.108
45 molecules.