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 M06-2X/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.267 4.839
C12H8 biphenylene rCC 1.370 2.902 1.532
Mg2 Magnesium diatomic rMgMg 3.891 2.737 -1.153
C12H8 biphenylene rCC 1.372 2.458 1.086
NaK Sodium Potassium rNaK 3.589 2.809 -0.780
Na2 Sodium diatomic rNaNa 3.079 2.358 -0.721
K2 Potassium dimer rKK 3.905 3.410 -0.495
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.544 0.452
HClO4 perchloric acid rOCl 1.404 1.818 0.414
HClO4 perchloric acid rOCl 1.414 1.819 0.405
GaH Gallium monohydride rHGa 1.663 1.313 -0.350
GaF Gallium monofluoride rFGa 1.774 1.427 -0.348
GaCl Gallium monochloride rClGa 2.202 1.868 -0.334
Be2 Beryllium diatomic rBeBe 2.460 2.131 -0.329
GaO Gallium monoxide rOGa 1.743 1.422 -0.321
HClO4 perchloric acid rOCl 1.641 1.943 0.302
NaH sodium hydride rNaH 1.887 1.658 -0.228
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.247 0.217
SO2F2 Sulfuryl fluoride rOS 1.405 1.597 0.192
SO2F2 Sulfuryl fluoride rFS 1.530 1.709 0.179
F2SO Thionyl Fluoride rOS 1.413 1.581 0.168
GaCl3 Gallium trichloride rClGa 2.180 2.012 -0.168
Ne2+ Neon dimer cation rNeNe 1.765 1.607 -0.158
SO2 Sulfur dioxide rSO 1.432 1.590 0.158
GaF3 Gallium trifluoride rFGa 1.725 1.592 -0.133
GeH3CH3 methyl germane rHGe 1.529 1.400 -0.129
GeF Germanium monofluoride rFGe 1.745 1.619 -0.126
CO Carbon monoxide rCO 1.128 1.250 0.122
F2SO Thionyl Fluoride rFS 1.585 1.707 0.121
SF5Cl sulfur chloropentafluoride rFS 1.576 1.692 0.116
B2 Boron diatomic rBB 1.590 1.476 -0.114
Cl2 Chlorine diatomic rClCl 1.988 2.091 0.103
O2+ diatomic oxygen cation rOO 1.116 1.217 0.101
SCl sulfur monochloride rSCl 1.975 2.074 0.099
C12H8 biphenylene rCC 1.432 1.525 0.093
C12H8 biphenylene rCC 1.524 1.433 -0.091
MgF2 Magnesium fluoride rFMg 1.770 1.680 -0.090
SO Sulfur monoxide rSO 1.481 1.571 0.090
SO Sulfur monoxide rSO 1.481 1.571 0.090
AsN Arsenic mononitride rNAs 1.618 1.533 -0.085
SCl2 Sulfur dichloride rSCl 2.014 2.097 0.083
Ne2 Neon dimer rNeNe 3.100 3.018 -0.082
CH3OCl methyl hypochlorite rCO 1.389 1.470 0.081
NH2CONH2 Urea rCN 1.378 1.455 0.077
LiH Lithium Hydride rLiH 1.595 1.520 -0.075
NH2CONH2 Urea rCN 1.378 1.452 0.074
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.839 0.074
CF3COOH trifluoroacetic acid rCC 1.546 1.620 0.074
CO+ carbon monoxide cation rCO 1.115 1.189 0.073
SiH2 silicon dihydride rSiH 1.514 1.441 -0.073
CH3CH2O Ethoxy radical rCC 1.521 1.449 -0.072
OH Hydroxyl radical rOH 0.970 1.040 0.071
SO Sulfur monoxide rOS 1.500 1.571 0.071
SO Sulfur monoxide rOS 1.500 1.571 0.071
As4 Arsenic tetramer rAsAs 2.435 2.365 -0.070
Be2 Beryllium diatomic rBeBe 2.460 2.529 0.069
AsH Arsenic monohydride rHAs 1.535 1.466 -0.068
N2 Nitrogen diatomic rNN 1.098 1.166 0.068
H2O3 Hydrogen trioxide rOH 0.963 1.031 0.068
GeH3CH3 methyl germane rCGe 1.945 1.878 -0.067
HF Hydrogen fluoride rHF 0.917 0.983 0.066
C4H8O2 Ethyl acetate rCO 1.345 1.410 0.065
NO Nitric oxide rNO 1.154 1.218 0.065
HOBr Hypobromous acid rOH 0.961 1.025 0.064
BN boron nitride rBN 1.325 1.261 -0.064
F2 Fluorine diatomic rFF 1.412 1.349 -0.063
CaH Calcium monohydride rHCa 2.003 2.064 0.061
CH3OH Methyl alcohol rOH 0.956 1.017 0.061
CF3COOH trifluoroacetic acid rCF 1.325 1.385 0.060
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
CF3COOH trifluoroacetic acid rHO 0.960 1.018 0.058
H2O Water rOH 0.958 1.016 0.058
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.083 0.057
BeF2 Beryllium fluoride rBeF 1.400 1.344 -0.056
HCl Hydrogen chloride rHCl 1.275 1.330 0.056
O2 Oxygen diatomic rOO 1.208 1.262 0.055
HClO4 perchloric acid rHO 0.980 1.034 0.054
P2 Phosphorus diatomic rPP 1.893 1.841 -0.052
O2 Oxygen diatomic rOO 1.208 1.258 0.051
PO Phosphorus monoxide rPO 1.476 1.526 0.050
CO2 Carbon dioxide rCO 1.162 1.212 0.050
82 molecules.