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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 B3PW91/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
N2O3 Dinitrogen trioxide rNO 1.142 3.446 2.304
N2O3 Dinitrogen trioxide rNO 1.202 2.541 1.339
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.362 0.932
N2O3 Dinitrogen trioxide rNN 1.864 1.140 -0.724
N2O3 Dinitrogen trioxide rNO 1.217 1.830 0.613
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
Mg2 Magnesium diatomic rMgMg 3.891 3.603 -0.288
Mg2 Magnesium diatomic rMgMg 3.891 3.603 -0.288
ClFO3 Perchloryl fluoride rFCl 1.598 1.704 0.106
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
Si2 Silicon diatomic rSiSi 2.246 2.171 -0.075
PF3 Phosphorus trifluoride rPF 1.561 1.625 0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
BHCl2 Borane, dichloro- rBH 1.130 1.194 0.064
H2SO4 Sulfuric acid rSO 1.574 1.637 0.063
ClFO3 Perchloryl fluoride rClO 1.400 1.461 0.061
SiF silicon monofluoride rSiF 1.604 1.666 0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
OClO Chlorine dioxide rClO 1.470 1.529 0.059
F3PO Phosphoryl fluoride rPF 1.524 1.582 0.058
SiH3F monofluorosilane rSiF 1.595 1.652 0.058
PF phosphorus monofluoride rPF 1.593 1.650 0.058
C2H6O2S Dimethyl sulfone rSO 1.431 1.488 0.057
BrF5 bromine pentafluoride rFBr 1.689 1.745 0.056
ClS2 Sulfur chloride rSCl 2.071 2.126 0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
PF5 Phosphorus pentafluoride rPF 1.534 1.586 0.052
HCO Formyl radical rCH 1.080 1.132 0.052
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.833 0.052
PCl5 Phosphorus pentachloride rPCl 2.214 2.163 -0.051
Cl3PO Phosphoryl chloride rPCl 1.989 2.040 0.051
SiCl Clorosilylidyne rSiCl 2.061 2.112 0.051
S2Cl2 Disulfur dichloride rSCl 2.057 2.108 0.051
33 molecules.