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IV.D.7. (XVIII.A.2.)

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 MP4/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
FO2 Dioxygen monofluoride rFO 1.649 2.683 1.034
Be2 Beryllium diatomic rBeBe 2.460 2.017 -0.443
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
Ne2 Neon dimer rNeNe 3.100 2.976 -0.124
Be2 Beryllium diatomic rBeBe 2.460 2.568 0.108
B2 Boron diatomic rBB 1.590 1.485 -0.105
N2O3 Dinitrogen trioxide rNN 1.864 1.968 0.104
Na2 Sodium diatomic rNaNa 3.079 3.175 0.096
FNO3 Fluorine nitrate rNO 1.507 1.584 0.077
AsN Arsenic mononitride rNAs 1.618 1.688 0.070
NaLi lithium sodium rLiNa 2.889 2.958 0.069
BeO beryllium oxide rBeO 1.331 1.400 0.069
BeO beryllium oxide rBeO 1.331 1.400 0.069
GaCl3 Gallium trichloride rClGa 2.180 2.111 -0.069
Mg2 Magnesium diatomic rMgMg 3.891 3.957 0.067
Mg2 Magnesium diatomic rMgMg 3.891 3.957 0.066
B2 Boron diatomic rBB 1.590 1.527 -0.063
PS phosphorus sulfide rPS 1.900 1.838 -0.062
ClNO Nitrosyl chloride rNCl 1.975 2.037 0.062
NaF sodium fluoride rNaF 1.926 1.985 0.059
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
CO Carbon monoxide rCO 1.128 1.179 0.051
NS+ nitrogen sulfide cation rNS 1.440 1.490 0.050
24 molecules.