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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 HSEh1PBE/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.248 4.820
C12H8 biphenylene rCC 1.370 2.888 1.518
C12H8 biphenylene rCC 1.372 2.450 1.078
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.327 0.297
Mg2 Magnesium diatomic rMgMg 3.891 3.642 -0.249
HClO4 perchloric acid rOCl 1.404 1.636 0.232
HClO4 perchloric acid rOCl 1.641 1.871 0.230
SCl sulfur monochloride rSCl 1.975 2.201 0.226
Cl2 Chlorine diatomic rClCl 1.988 2.211 0.223
SCl2 Sulfur dichloride rSCl 2.014 2.232 0.218
HClO4 perchloric acid rOCl 1.414 1.630 0.216
IBr Iodine monobromide rBrI 2.469 2.655 0.186
PBr3 Phosphorus tribromide rPBr 2.220 2.392 0.171
CaH Calcium monohydride rHCa 2.003 2.173 0.170
As4 Arsenic tetramer rAsAs 2.435 2.582 0.147
K2 Potassium dimer rKK 3.905 4.051 0.146
SO2 Sulfur dioxide rSO 1.432 1.572 0.140
SO2F2 Sulfuryl fluoride rOS 1.405 1.542 0.137
SO2F2 Sulfuryl fluoride rFS 1.530 1.666 0.136
AlCl Aluminum monochloride rAlCl 2.130 2.265 0.135
F2SO Thionyl Fluoride rOS 1.413 1.545 0.132
SO Sulfur monoxide rSO 1.481 1.612 0.131
SO Sulfur monoxide rSO 1.481 1.612 0.131
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.145 0.119
F2SO Thionyl Fluoride rFS 1.585 1.699 0.113
Be2 Beryllium diatomic rBeBe 2.460 2.572 0.112
SO Sulfur monoxide rOS 1.500 1.612 0.112
SO Sulfur monoxide rOS 1.500 1.612 0.112
CO Carbon monoxide rCO 1.128 1.235 0.107
GeCl Germanium monochloride rClGe 2.164 2.269 0.105
CH3CH2O Ethoxy radical rCC 1.521 1.425 -0.096
SF5Cl sulfur chloropentafluoride rFS 1.576 1.672 0.096
PO Phosphorus monoxide rPO 1.476 1.570 0.094
C12H8 biphenylene rCC 1.524 1.430 -0.094
C12H8 biphenylene rCC 1.432 1.523 0.091
O2 Oxygen diatomic rOO 1.208 1.294 0.087
Li2 Lithium diatomic rLiLi 2.673 2.758 0.085
BBr Boron monobromide rBBr 1.888 1.970 0.082
O2 Oxygen diatomic rOO 1.208 1.290 0.082
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.846 0.081
GaCl Gallium monochloride rClGa 2.202 2.282 0.081
GaO Gallium monoxide rOGa 1.743 1.663 -0.080
GeCl2 Germanium dichloride rClGe 2.186 2.265 0.079
CH3OCl methyl hypochlorite rCO 1.389 1.463 0.074
GaF Gallium monofluoride rFGa 1.774 1.702 -0.072
P2 Phosphorus diatomic rPP 1.893 1.965 0.071
BeCl2 Beryllium chloride rBeCl 1.750 1.820 0.070
O2+ diatomic oxygen cation rOO 1.116 1.184 0.068
B2 Boron diatomic rBB 1.590 1.655 0.065
H2O3 Hydrogen trioxide rOO 1.428 1.490 0.062
HOBr Hypobromous acid rBrO 1.834 1.895 0.061
SiF2 Silicon difluoride rFSi 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.532 -0.058
C4F6 perfluorobutadiene rCC 1.488 1.432 -0.056
Na2 Sodium diatomic rNaNa 3.079 3.129 0.050
57 molecules.