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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 M06-2X/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.262 4.834
C12H8 biphenylene rCC 1.370 2.892 1.522
C12H8 biphenylene rCC 1.372 2.452 1.080
Be2 Beryllium diatomic rBeBe 2.460 2.913 0.453
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.287 0.257
HClO4 perchloric acid rOCl 1.404 1.628 0.224
SCl sulfur monochloride rSCl 1.975 2.196 0.221
Cl2 Chlorine diatomic rClCl 1.988 2.198 0.210
HClO4 perchloric acid rOCl 1.414 1.624 0.210
SCl2 Sulfur dichloride rSCl 2.014 2.221 0.207
Ne2 Neon dimer rNeNe 3.100 2.910 -0.190
IBr Iodine monobromide rBrI 2.469 2.646 0.177
PBr3 Phosphorus tribromide rPBr 2.220 2.387 0.166
HClO4 perchloric acid rOCl 1.641 1.803 0.162
CaH Calcium monohydride rHCa 2.003 2.161 0.158
As4 Arsenic tetramer rAsAs 2.435 2.587 0.152
SO2F2 Sulfuryl fluoride rOS 1.405 1.537 0.132
NaK Sodium Potassium rNaK 3.589 3.461 -0.128
AlCl Aluminum monochloride rAlCl 2.130 2.258 0.128
F2SO Thionyl Fluoride rOS 1.413 1.539 0.127
SO2 Sulfur dioxide rSO 1.432 1.557 0.125
SO Sulfur monoxide rSO 1.481 1.600 0.119
SO Sulfur monoxide rSO 1.481 1.600 0.119
SO2F2 Sulfuryl fluoride rFS 1.530 1.642 0.112
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.131 0.105
CO Carbon monoxide rCO 1.128 1.231 0.103
GeCl Germanium monochloride rClGe 2.164 2.264 0.100
SO Sulfur monoxide rOS 1.500 1.600 0.100
SO Sulfur monoxide rOS 1.500 1.600 0.100
C12H8 biphenylene rCC 1.432 1.530 0.098
BBr Boron monobromide rBBr 1.888 1.982 0.094
C12H8 biphenylene rCC 1.524 1.432 -0.092
F2SO Thionyl Fluoride rFS 1.585 1.672 0.086
CH3CH2O Ethoxy radical rCC 1.521 1.437 -0.084
PO Phosphorus monoxide rPO 1.476 1.556 0.080
O2 Oxygen diatomic rOO 1.208 1.287 0.079
Mg2 Magnesium diatomic rMgMg 3.891 3.969 0.078
SF5Cl sulfur chloropentafluoride rFS 1.576 1.654 0.078
CH3OCl methyl hypochlorite rCO 1.389 1.467 0.078
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.842 0.077
O2 Oxygen diatomic rOO 1.208 1.283 0.075
GaO Gallium monoxide rOGa 1.743 1.668 -0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
K2 Potassium dimer rKK 3.905 3.831 -0.074
GeCl2 Germanium dichloride rClGe 2.186 2.259 0.073
GaCl Gallium monochloride rClGa 2.202 2.273 0.072
GaF Gallium monofluoride rFGa 1.774 1.703 -0.071
Li2 Lithium diatomic rLiLi 2.673 2.744 0.071
BeCl2 Beryllium chloride rBeCl 1.750 1.818 0.068
B2 Boron diatomic rBB 1.590 1.527 -0.063
O2+ diatomic oxygen cation rOO 1.116 1.176 0.059
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
H2O3 Hydrogen trioxide rOO 1.428 1.484 0.056
P2 Phosphorus diatomic rPP 1.893 1.946 0.053
HOBr Hypobromous acid rBrO 1.834 1.885 0.051
57 molecules.