return to home page

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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.267 4.839
C12H8 biphenylene rCC 1.370 2.909 1.539
C12H8 biphenylene rCC 1.372 2.465 1.093
C4H6O2 2,3-Butanedione rCH 1.114 1.560 0.446
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.524 0.432
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.532 0.419
Mg2 Magnesium diatomic rMgMg 3.891 3.499 -0.392
Mg2 Magnesium diatomic rMgMg 3.891 3.499 -0.392
Al2 Aluminum diatomic rAlAl 2.701 3.074 0.372
C4H8O2 1,3-Dioxane rCH 1.095 1.417 0.322
Be2 Beryllium diatomic rBeBe 2.460 2.158 -0.302
Al2 Aluminum diatomic rAlAl 2.701 2.496 -0.205
B2 Boron diatomic rBB 1.590 1.386 -0.204
ONNO NO dimer rNN 2.236 2.034 -0.202
Si2 Silicon diatomic rSiSi 2.246 2.071 -0.175
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
Ne2+ Neon dimer cation rNeNe 1.765 1.922 0.157
CaCl calcium monochloride rClCa 2.437 2.576 0.139
ClFO3 Perchloryl fluoride rFCl 1.598 1.737 0.139
CaOH Calcium monohydroxide rOCa 1.976 2.110 0.134
CaH Calcium monohydride rHCa 2.003 2.132 0.129
CaH Calcium monohydride rHCa 2.003 2.132 0.129
CaF Calcuium monofluoride rFCa 1.967 2.095 0.128
HClO4 perchloric acid rOCl 1.641 1.755 0.114
ClNO2 Nitryl chloride rNCl 1.840 1.941 0.101
K2 Potassium dimer rKK 3.905 4.004 0.099
ClS2 Sulfur chloride rSCl 2.071 2.168 0.097
He2+ helium dimer cation rHeHe 1.081 1.176 0.095
AlN Aluminum nitride rNAl 1.786 1.691 -0.095
CO Carbon monoxide rCO 1.128 1.222 0.094
C12H8 biphenylene rCC 1.524 1.432 -0.092
SO2F2 Sulfuryl fluoride rFS 1.530 1.620 0.090
BrF5 bromine pentafluoride rFBr 1.689 1.779 0.090
KF Potassium Fluoride rKF 2.171 2.261 0.089
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.116 0.086
ClF3 Chlorine trifluoride rFCl 1.597 1.681 0.085
F2SO Thionyl Fluoride rFS 1.585 1.669 0.084
N2O4 Dinitrogen tetroxide rNN 1.782 1.866 0.084
SOCl2 thionyl chloride rSCl 2.076 2.159 0.083
MgOH magnesium hydroxide rMgO 1.767 1.847 0.080
C2 Carbon diatomic rCC 1.243 1.323 0.080
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
HClO4 perchloric acid rOCl 1.404 1.482 0.078
KCl Potassium Chloride rKCl 2.667 2.745 0.078
H2SO4 Sulfuric acid rSO 1.574 1.652 0.078
C12H8 biphenylene rCC 1.432 1.509 0.077
SF4 Sulfur tetrafluoride rSF 1.545 1.621 0.076
BrF3 Bromine trifluoride rFBr 1.721 1.796 0.075
OClO Chlorine dioxide rClO 1.470 1.544 0.074
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.072
ClFO3 Perchloryl fluoride rClO 1.400 1.471 0.071
BrF5 bromine pentafluoride rFBr 1.774 1.844 0.070
N2O3 Dinitrogen trioxide rNN 1.864 1.933 0.069
SF4 Sulfur tetrafluoride rSF 1.646 1.712 0.066
PF3 Phosphorus trifluoride rPF 1.561 1.626 0.065
BHCl2 Borane, dichloro- rBH 1.130 1.195 0.065
Si2 Silicon diatomic rSiSi 2.246 2.181 -0.065
SF6 Sulfur Hexafluoride rSF 1.561 1.625 0.065
SF2 sulfur difluoride rSF 1.587 1.650 0.063
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.843 0.062
B2 Boron diatomic rBB 1.590 1.651 0.061
PF+ phosphorus monofluoride cation rFP 1.500 1.562 0.061
BrF3 Bromine trifluoride rFBr 1.810 1.871 0.061
KBr Potassium Bromide rKBr 2.821 2.881 0.060
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.863 0.060
SF5Cl sulfur chloropentafluoride rFS 1.576 1.635 0.059
SiF2 Silicon difluoride rFSi 1.590 1.650 0.059
GaF Gallium monofluoride rFGa 1.774 1.834 0.059
F3PO Phosphoryl fluoride rPF 1.524 1.583 0.059
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
Cl2+ chlorine diatomic cation rClCl 1.892 1.950 0.058
PF phosphorus monofluoride rPF 1.593 1.650 0.058
SiF silicon monofluoride rSiF 1.604 1.662 0.057
PF5 Phosphorus pentafluoride rPF 1.534 1.591 0.057
HClO4 perchloric acid rOCl 1.414 1.471 0.057
HCO Formyl radical rCH 1.080 1.136 0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
AlF Aluminum monofluoride rAlF 1.654 1.710 0.056
Cl3PO Phosphoryl chloride rPCl 1.989 2.045 0.056
C2H6O2S Dimethyl sulfone rSO 1.431 1.486 0.055
CH3NO3 Methyl nitrate rNO 1.402 1.457 0.055
SO3 Sulfur trioxide rSO 1.418 1.472 0.055
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.525 -0.055
SF Monosulfur monofluoride rSF 1.599 1.654 0.054
SCl2 Sulfur dichloride rSCl 2.014 2.068 0.054
SCl2 Sulfur dichloride rSCl 2.014 2.068 0.054
PCl5 Phosphorus pentachloride rPCl 2.020 2.074 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
GeF Germanium monofluoride rFGe 1.745 1.799 0.054
ClF Chlorine monofluoride rFCl 1.628 1.682 0.054
HN3 hydrogen azide rNH 0.975 1.029 0.054
HPO HPO rPH 1.433 1.487 0.054
PCl3 Phosphorus trichloride rPCl 2.043 2.096 0.053
SO2 Sulfur dioxide rSO 1.432 1.485 0.053
PF phosphorus monofluoride rPF 1.593 1.645 0.053
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.053
SSO Disulfur monoxide rSS 1.884 1.936 0.052
Cl2O Dichlorine monoxide rClO 1.696 1.748 0.052
MgF Magnesium monofluoride rMgF 1.750 1.801 0.051
SO Sulfur monoxide rSO 1.481 1.532 0.051
SO Sulfur monoxide rSO 1.481 1.532 0.051
B2 Boron diatomic rBB 1.590 1.539 -0.051
B2 Boron diatomic rBB 1.590 1.539 -0.051
SSO Disulfur monoxide rSO 1.456 1.507 0.051
MgCl magnesium monochloride rMgCl 2.199 2.249 0.050
SiH3F monofluorosilane rSiF 1.595 1.645 0.050
109 molecules.