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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 B3PW91/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 6.296 2.538
N2O3 Dinitrogen trioxide rNO 1.142 3.446 2.304
N2O3 Dinitrogen trioxide rNO 1.202 2.541 1.339
CH3CH2SH ethanethiol rCH 1.095 1.840 0.745
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
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCC 1.528 1.840 0.312
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
Mg2 Magnesium diatomic rMgMg 3.891 3.603 -0.288
Mg2 Magnesium diatomic rMgMg 3.891 3.603 -0.288
ClF3 Chlorine trifluoride rFCl 1.597 1.763 0.167
ClF3 Chlorine trifluoride rFCl 1.597 1.763 0.167
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
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.067
ClF3 Chlorine trifluoride rFCl 1.697 1.763 0.067
PF3 Phosphorus trifluoride rFP 1.561 1.625 0.064
SiF3 Silicon trifluoride radical rFSi 1.565 1.629 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
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
OClO Chlorine dioxide rClO 1.470 1.529 0.059
F3PO Phosphoryl fluoride rFP 1.524 1.582 0.058
SiH3F monofluorosilane rSiF 1.595 1.652 0.058
PF phosphorus monofluoride rFP 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
HCO Formyl radical rCH 1.080 1.132 0.052
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.833 0.052
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
45 molecules.