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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 B2PLYP/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 1.018 -0.371
H2ONH3 Water Ammonia Dimer rNH 2.983 1.959 -1.024
C3H8O2 Propylene glycol rCO 1.420 2.737 1.317
C3H8O2 Propylene glycol rCC 1.540 2.656 1.116
C3H8O2 Propylene glycol rOH 1.000 1.519 0.519
C3H8O2 Propylene glycol rCH 1.095 0.968 -0.127
CH3CHSHCH3 2-Propanethiol rSH 1.345 1.113 -0.232
CH3CHSHCH3 2-Propanethiol rCS 1.849 1.736 -0.113
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 2.510 1.395
C(CH3)3NH2 2-Propanamine, 2-methyl- rCN 1.492 2.177 0.685
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.476 0.428
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.426 1.309
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 3.303 1.771
C4H8S Thiophene, tetrahydro- rCH 1.117 1.844 0.727
C4H8S Thiophene, tetrahydro- rCS 1.835 2.162 0.327
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.052 -0.348
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.667 -0.152
CaO Calcium monoxide rOCa 1.822 2.048 0.226
CuO Copper Monoxide rCuO 1.724 1.606 -0.119
HNCS Isothiocyanic acid rCN 1.207 1.580 0.373
HNCS Isothiocyanic acid rCS 1.567 1.212 -0.355
CH3SO2NH2 methanesulfonamide rCN 1.207 1.693 0.486
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.335 0.112
C4H5N Cyclopropanecarbonitrile rCC 1.513 1.626 0.113
HClO4 perchloric acid rOH 0.980 3.207 2.227
HClO4 perchloric acid rOCl 1.414 1.646 0.232
HClO4 perchloric acid rOCl 1.641 1.431 -0.210
NF3 Nitrogen trifluoride rNF 1.365 1.468 0.103
PF3 Phosphorus trifluoride rFP 1.561 1.677 0.116
CaBr Calcium monobromide rCaBr 2.594 2.700 0.106
GaP Gallium monophosphide rPGa 2.450 2.235 -0.215
Cu2 Copper dimer rCuCu 2.220 2.023 -0.197
Ar2 Argon dimer rArAr 3.758 4.150 0.392
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
CaH Calcium monohydride rCaH 2.003 2.123 0.121
FO2 Dioxygen monofluoride rFO 1.649 1.483 -0.166
CaCl calcium monochloride rClCa 2.437 2.564 0.127
CaS Calcium sulfide rSCa 2.318 2.499 0.181
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
Mg2 Magnesium diatomic rMgMg 3.891 4.205 0.315
Al2 Aluminum diatomic rAlAl 2.701 2.908 0.207
ONNO NO dimer rNN 2.236 1.910 -0.326
CaC Calcium monocarbide rCCa 2.302 2.416 0.115
49 molecules.