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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

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.902 0.104
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.158 0.132
CH3OCl methyl hypochlorite rOCl 1.674 1.831 0.157
SiF2 Silicon difluoride rFSi 1.590 1.699 0.109
CFCl chlorofluoromethylene rCCl 1.714 1.865 0.151
SO2F2 Sulfuryl fluoride rFS 1.530 1.735 0.205
SO2F2 Sulfuryl fluoride rOS 1.405 1.581 0.176
HNCS Isothiocyanic acid rCN 1.207 1.628 0.421
HNCS Isothiocyanic acid rCS 1.567 1.188 -0.378
CH3SO2NH2 methanesulfonamide rCN 1.207 1.787 0.581
CBr Carbon monobromide rCBr 1.821 1.925 0.104
SiH2Cl2 dichlorosilane rSiCl 2.033 2.166 0.133
SO2 Sulfur dioxide rSO 1.432 1.600 0.168
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
Cl2 Chlorine diatomic rClCl 1.988 2.180 0.192
F2SO Thionyl Fluoride rFS 1.585 1.757 0.171
F2SO Thionyl Fluoride rOS 1.413 1.568 0.155
AsCl3 Arsenous trichloride rClAs 2.166 2.282 0.117
PBr3 Phosphorus tribromide rPBr 2.220 2.345 0.125
ClF Chlorine monofluoride rFCl 1.628 1.754 0.126
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.176
ClF3 Chlorine trifluoride rFCl 1.697 1.851 0.154
He2+ helium dimer cation rHeHe 1.081 1.209 0.128
GeCl Germanium monochloride rClGe 2.164 2.277 0.113
CaBr Calcium monobromide rCaBr 2.594 2.805 0.211
SCl2 Sulfur dichloride rSCl 2.013 2.200 0.188
SiF+ silicon monofluoride cation rFSi 1.527 1.649 0.122
SiF silicon monofluoride rSiF 1.604 1.714 0.110
LiK Lithium Potassium rLiK 3.270 3.397 0.127
NS Mononitrogen monosulfide rNS 1.497 1.598 0.101
GaP Gallium monophosphide rPGa 2.450 2.284 -0.166
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
As4 Arsenic tetramer rAsAs 2.435 2.549 0.114
NCl nitrogen monochloride rNCl 1.611 1.779 0.168
PS phosphorus sulfide rPS 1.900 2.018 0.118
ClOOCl Dichlorine dioxide rOCl 1.704 1.889 0.185
Ar2 Argon dimer rArAr 3.758 3.927 0.169
H2S2 Disulfane rSS 2.056 2.234 0.178
AlCl Aluminum monochloride rAlCl 2.130 2.278 0.147
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.731 0.192
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.578 0.169
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.748 0.152
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.266 0.236
SF5Cl sulfur chloropentafluoride rFS 1.576 1.734 0.158
SO Sulfur monoxide rSO 1.481 1.626 0.145
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.390 0.350
NBr nitrogen monobromide rNBr 1.765 1.911 0.146
CaH Calcium monohydride rCaH 2.003 2.169 0.167
SiBr Silicon monobromide rSiBr 2.209 2.339 0.130
SiF3 Silicon trifluoride radical rFSi 1.565 1.680 0.115
SCl sulfur monochloride rSCl 1.975 2.165 0.190
BrO Bromine monoxide rOBr 1.718 1.857 0.139
SF Monosulfur monofluoride rSF 1.599 1.729 0.130
FSN Thiazyl fluoride rFS 1.643 1.813 0.170
CaS Calcium sulfide rSCa 2.318 2.611 0.294
OPCl Phosphorus oxychloride rPCl 2.059 2.247 0.188
OPCl Phosphorus oxychloride rPO 1.462 1.569 0.107
S2N2 Disulfur dinitride rNS 1.642 1.800 0.159
K2 Potassium dimer rKK 3.905 4.006 0.101
Mg2 Magnesium diatomic rMgMg 3.891 3.634 -0.257
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.635 0.230
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.833 0.230
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.874 0.161
CaC Calcium monocarbide rCCa 2.302 2.479 0.178
68 molecules.