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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 PBEPBE/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ne2 Neon dimer rNeNe 3.100 2.492 -0.608
C4H6O2 2,3-Butanedione rCH 1.114 1.556 0.442
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
Mg2 Magnesium diatomic rMgMg 3.891 3.499 -0.392
Al2 Aluminum diatomic rAlAl 2.701 3.084 0.383
C4H8O2 1,3-Dioxane rCH 1.095 1.415 0.320
Cu2 Copper dimer rCuCu 2.220 2.009 -0.211
B2 Boron diatomic rBB 1.590 1.384 -0.206
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
He2+ helium dimer cation rHeHe 1.081 1.269 0.188
ONNO NO dimer rNN 2.236 2.054 -0.182
Si2 Silicon diatomic rSiSi 2.246 2.071 -0.175
ClF+ clorine monofluoride cation rFCl 1.448 1.589 0.140
CaH Calcium monohydride rHCa 2.003 2.134 0.132
CaCl calcium monochloride rClCa 2.437 2.566 0.129
ClNO2 Nitryl chloride rNCl 1.840 1.954 0.114
ClFO3 Perchloryl fluoride rFCl 1.598 1.705 0.107
CuO Copper Monoxide rCuO 1.724 1.625 -0.099
AlN Aluminum nitride rNAl 1.786 1.688 -0.099
CaOH Calcium monohydroxide rOCa 1.976 2.074 0.098
Na2+ sodium dimer cation rNaNa 3.540 3.635 0.095
ClS2 Sulfur chloride rSCl 2.071 2.161 0.090
BrF5 bromine pentafluoride rFBr 1.689 1.773 0.084
CuF Copper monofluoride rCuF 1.745 1.661 -0.084
H2+ Hydrogen cation rHH 1.052 1.135 0.083
SOCl2 thionyl chloride rSCl 2.076 2.159 0.083
ClF3 Chlorine trifluoride rFCl 1.597 1.677 0.080
C2 Carbon diatomic rCC 1.243 1.322 0.080
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
CaF Calcuium monofluoride rFCa 1.967 2.044 0.077
SO2F2 Sulfuryl fluoride rFS 1.530 1.606 0.076
H2SO4 Sulfuric acid rSO 1.574 1.650 0.076
MgOH magnesium hydroxide rMgO 1.767 1.840 0.073
OClO Chlorine dioxide rClO 1.470 1.541 0.071
BrF3 Bromine trifluoride rFBr 1.721 1.791 0.070
N2O3 Dinitrogen trioxide rNN 1.864 1.934 0.070
ClFO3 Perchloryl fluoride rClO 1.400 1.469 0.069
SF4 Sulfur tetrafluoride rSF 1.545 1.614 0.069
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
Si2 Silicon diatomic rSiSi 2.246 2.181 -0.065
N2O4 Dinitrogen tetroxide rNN 1.782 1.847 0.065
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.842 0.061
HCO Formyl radical rCH 1.080 1.141 0.061
KCl Potassium Chloride rKCl 2.667 2.727 0.060
CHF2Cl difluorochloromethane rCCl 1.747 1.805 0.058
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.861 0.058
CuCl Copper monochloride rCuCl 2.051 1.994 -0.058
NaOH sodium hydroxide rNaO 1.950 2.007 0.057
HPO HPO rPH 1.433 1.490 0.057
CO Carbon monoxide rCO 1.206 1.149 -0.057
CO Carbon monoxide rCO 1.206 1.149 -0.057
Cl2+ chlorine diatomic cation rClCl 1.892 1.948 0.056
CH3NO3 Methyl nitrate rNO 1.402 1.458 0.056
Cl3PO Phosphoryl chloride rPCl 1.989 2.044 0.055
PCl5 Phosphorus pentachloride rPCl 2.020 2.075 0.055
HN3 hydrogen azide rNH 0.975 1.030 0.055
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
SF6 Sulfur Hexafluoride rSF 1.561 1.616 0.055
PF+ phosphorus monofluoride cation rFP 1.500 1.555 0.055
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.525 -0.055
SO3 Sulfur trioxide rSO 1.418 1.471 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
PO- phosphorus monoxide anion rOP 1.540 1.594 0.054
SSO Disulfur monoxide rSS 1.884 1.937 0.053
CCl2 dichloromethylene rCCl 1.711 1.764 0.053
SO Sulfur monoxide rSO 1.481 1.533 0.052
SCl2 Sulfur dichloride rSCl 2.014 2.066 0.052
B2 Boron diatomic rBB 1.590 1.538 -0.052
C2H6O2S Dimethyl sulfone rSO 1.431 1.483 0.052
PCl3 Phosphorus trichloride rPCl 2.043 2.095 0.052
BrF5 bromine pentafluoride rFBr 1.774 1.826 0.052
Cl2O Dichlorine monoxide rClO 1.696 1.747 0.051
PF5 Phosphorus pentafluoride rPF 1.534 1.585 0.051
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.465 0.051
SO2 Sulfur dioxide rSO 1.432 1.483 0.051
F3PO Phosphoryl fluoride rPF 1.524 1.575 0.051
SF2 sulfur difluoride rSF 1.587 1.638 0.051
79 molecules.