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 HSEh1PBE/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.243 4.815
C12H8 biphenylene rCC 1.370 2.891 1.521
C12H8 biphenylene rCC 1.372 2.451 1.079
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
HClO4 perchloric acid rOCl 1.641 1.924 0.283
HClO4 perchloric acid rOCl 1.404 1.683 0.279
HClO4 perchloric acid rOCl 1.414 1.673 0.259
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Mg2 Magnesium diatomic rMgMg 3.891 3.634 -0.257
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.266 0.236
SO2F2 Sulfuryl fluoride rFS 1.530 1.735 0.205
Cl2 Chlorine diatomic rClCl 1.988 2.180 0.192
SCl sulfur monochloride rSCl 1.975 2.165 0.190
SCl2 Sulfur dichloride rSCl 2.014 2.200 0.186
SO2F2 Sulfuryl fluoride rOS 1.405 1.581 0.176
F2SO Thionyl Fluoride rFS 1.585 1.757 0.171
SO2 Sulfur dioxide rSO 1.432 1.600 0.168
CaH Calcium monohydride rHCa 2.003 2.169 0.167
SF5Cl sulfur chloropentafluoride rFS 1.576 1.734 0.158
F2SO Thionyl Fluoride rOS 1.413 1.568 0.155
AlCl Aluminum monochloride rAlCl 2.130 2.278 0.147
SO Sulfur monoxide rSO 1.481 1.626 0.145
SO Sulfur monoxide rSO 1.481 1.626 0.145
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.158 0.132
SO Sulfur monoxide rOS 1.500 1.626 0.126
SO Sulfur monoxide rOS 1.500 1.626 0.126
PBr3 Phosphorus tribromide rPBr 2.220 2.345 0.125
As4 Arsenic tetramer rAsAs 2.435 2.549 0.114
GeCl Germanium monochloride rClGe 2.164 2.277 0.113
PO Phosphorus monoxide rPO 1.476 1.588 0.112
CH3CH2O Ethoxy radical rCC 1.521 1.411 -0.110
SiF2 Silicon difluoride rFSi 1.590 1.699 0.109
CO Carbon monoxide rCO 1.128 1.234 0.106
K2 Potassium dimer rKK 3.905 4.006 0.101
C12H8 biphenylene rCC 1.524 1.428 -0.096
HOBr Hypobromous acid rBrO 1.834 1.926 0.092
Li2 Lithium diatomic rLiLi 2.673 2.763 0.090
GeCl2 Germanium dichloride rClGe 2.186 2.275 0.089
GaCl Gallium monochloride rClGa 2.202 2.290 0.088
C12H8 biphenylene rCC 1.432 1.510 0.078
P2 Phosphorus diatomic rPP 1.893 1.972 0.078
Be2 Beryllium diatomic rBeBe 2.460 2.533 0.073
BeCl2 Beryllium chloride rBeCl 1.750 1.822 0.072
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.832 0.067
B2 Boron diatomic rBB 1.590 1.657 0.067
Ne2+ Neon dimer cation rNeNe 1.765 1.828 0.063
CH3OCl methyl hypochlorite rCO 1.389 1.449 0.060
BF Boron monofluoride rBF 1.267 1.324 0.058
B2 Boron diatomic rBB 1.590 1.533 -0.057
AsF Arsenic monofluoride rFAs 1.736 1.790 0.054
BBr Boron monobromide rBBr 1.888 1.941 0.053
AlF3 Aluminum trifluoride rAlF 1.630 1.681 0.051
H2O3 Hydrogen trioxide rOO 1.428 1.478 0.050
54 molecules.