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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 G3B3

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
H2ONH3 Water Ammonia Dimer rNH 2.983 2.055 -0.928
C4H4N2O2 Uracil rNH 0.836 1.010 0.174
C4H4N2O2 Uracil rCH 0.931 1.081 0.150
C4H4N2O2 Uracil rNH 0.877 1.014 0.137
C4H4N2O2 Uracil rCH 0.957 1.086 0.129
CH3SH Methanethiol rCS 1.818 1.620 -0.198
HNCS Isothiocyanic acid rCN 1.207 1.580 0.373
HNCS Isothiocyanic acid rCS 1.567 1.207 -0.359
CH3SO2NH2 methanesulfonamide rCN 1.207 1.678 0.471
HF Hydrogen fluoride rHF 0.917 1.047 0.130
BrF3 Bromine trifluoride rFBr 1.721 1.854 0.133
He2+ helium dimer cation rHeHe 1.081 1.219 0.139
GaP Gallium monophosphide rPGa 2.450 2.279 -0.171
Ne2 Neon dimer rNeNe 3.100 2.988 -0.112
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.295 0.255
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
Be2 Beryllium diatomic rBeBe 2.460 1.559 -0.901
PO Phosphorus monoxide rPO 1.476 1.641 0.165
AlP Aluminum monophosphide rAlP 2.220 2.099 -0.121
K2 Potassium dimer rKK 3.905 4.021 0.116
Mg2 Magnesium diatomic rMgMg 3.891 4.185 0.294
Al2 Aluminum diatomic rAlAl 2.701 2.514 -0.187
ONNO NO dimer rNN 2.236 1.592 -0.644
25 molecules.