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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
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.674 0.189
C2H6O2S Dimethyl sulfone rSO 1.431 1.634 0.203
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.902 0.104
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.158 0.132
C3H3NO Isoxazole rCH 1.075 1.426 0.351
C4H10O Methyl propyl ether rCC 1.530 1.097 -0.433
C4H10O Methyl propyl ether rCH 1.099 1.436 0.337
CH3OCl methyl hypochlorite rOCl 1.674 1.831 0.157
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.888 0.110
CaO Calcium monoxide rOCa 1.822 2.119 0.297
SiF2 Silicon difluoride rFSi 1.590 1.699 0.109
CFCl chlorofluoromethylene rCCl 1.714 1.865 0.151
HCCl Chloromethylene rCCl 1.696 1.820 0.124
SF6 Sulfur Hexafluoride rSF 1.561 1.721 0.160
SO2F2 Sulfuryl fluoride rFS 1.530 1.735 0.205
SO2F2 Sulfuryl fluoride rOS 1.405 1.581 0.176
C4H6 1-Methylcyclopropene rCH 1.085 4.217 3.132
C4H6 1-Methylcyclopropene rCH 1.087 3.428 2.341
C4H6 1-Methylcyclopropene rCC 1.476 2.270 0.794
C4H6 1-Methylcyclopropene rCH 1.087 1.823 0.736
C4H6 1-Methylcyclopropene rCH 1.098 1.777 0.679
C4H6 1-Methylcyclopropene rCH 1.098 1.760 0.662
C4H6 1-Methylcyclopropene rCH 1.070 1.521 0.451
C4H6 1-Methylcyclopropene rCC 1.515 1.092 -0.423
C4H6 1-Methylcyclopropene rCC 1.300 1.519 0.219
CH3SO2NH2 methanesulfonamide rCN 1.207 1.787 0.581
NHCl2 dichloroamine rNCl 1.760 1.868 0.108
CBr Carbon monobromide rCBr 1.821 1.925 0.104
SiH2Cl2 dichlorosilane rSiCl 2.033 2.166 0.133
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.229 0.191
SO2 Sulfur dioxide rSO 1.432 1.601 0.168
SO3 Sulfur trioxide rSO 1.418 1.604 0.187
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
PF5 Phosphorus pentafluoride rPF 1.534 1.667 0.133
PF5 Phosphorus pentafluoride rFP 1.577 1.685 0.108
Br2 Bromine diatomic rBrBr 2.281 2.443 0.162
Cl2+ chlorine diatomic cation rClCl 1.892 2.100 0.208
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
SF4 Sulfur tetrafluoride rSF 1.545 1.721 0.176
SF4 Sulfur tetrafluoride rSF 1.646 1.774 0.128
AsCl3 Arsenous trichloride rClAs 2.166 2.282 0.117
CaBr2 Calcium dibromide rCaBr 2.616 2.748 0.132
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
HOCl hypochlorous acid rClO 1.697 1.819 0.121
He2+ helium diatomic cation rHeHe 1.081 1.209 0.128
GeCl Germanium monochloride rClGe 2.164 2.276 0.113
CaBr Calcium monobromide rCaBr 2.594 2.805 0.211
NCl3 nitrogen trichloride rNCl 1.754 1.884 0.131
OClO Chlorine dioxide rClO 1.470 1.708 0.238
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 diatomic 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 diatomic cation rArAr 2.320 2.675 0.355
Ar2 Argon diatomic rArAr 3.758 3.927 0.169
S3 Sulfur trimer rSS 1.917 2.084 0.167
H2S2 Disulfane rSS 2.056 2.234 0.178
SiHF3 trifluorosilane rSiF 1.563 1.665 0.102
SiH3Cl chlorosilane rSiCl 2.051 2.185 0.134
SiH3F monofluorosilane rSiF 1.595 1.702 0.107
HSiBr monobromosilylene rSiBr 2.237 2.347 0.110
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
KrF2 Krypton difluoride rFKr 1.875 2.022 0.147
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.266 0.236
SF5Cl sulfur chloropentafluoride rFS 1.576 1.734 0.158
SF2 sulfur difluoride rSF 1.587 1.730 0.143
SiH2F2 difluorosilane rSiF 1.576 1.683 0.107
SO Sulfur monoxide rSO 1.481 1.626 0.145
SO Sulfur monoxide rOS 1.500 1.627 0.127
SO+ sulfur monoxide cation rOS 1.424 1.548 0.124
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.390 0.350
HSSSH trisulfane rHS 1.344 2.228 0.884
HSSSH trisulfane rSS 2.053 2.228 0.175
HSSSH trisulfane rSS 2.054 2.228 0.174
BrCl Bromine monochloride rClBr 2.136 2.310 0.174
PF2 Phosphorus difluoride rPF 1.579 1.710 0.130
HSiCl Chlorosilylene rSiCl 2.067 2.228 0.161
SiCl Clorosilylidyne rSiCl 2.061 2.222 0.161
NBr nitrogen monobromide rNBr 1.765 1.911 0.146
PO Phosphorus monoxide rPO 1.476 1.588 0.112
CaH Calcium monohydride rCaH 2.003 2.169 0.167
SeCl2 Selenium Dichloride rClSe 2.157 2.304 0.147
SiBr Silicon monobromide rSiBr 2.209 2.339 0.130
SiBr+ Silicon monobromide cation rSiBr 2.095 2.216 0.121
SiF3 Silicon trifluoride radical rFSi 1.565 1.680 0.115
ClO Monochlorine monoxide rClO 1.596 1.747 0.151
SCl sulfur monochloride rSCl 1.975 2.165 0.190
BrO Bromine monoxide rOBr 1.718 1.855 0.137
BrO+ Bromine monoxide cation rOBr 1.635 1.743 0.108
SF Monosulfur monofluoride rSF 1.599 1.729 0.130
FSN Thiazyl fluoride rFS 1.643 1.813 0.170
S4 Sulfur tetramer rSS 2.155 2.595 0.440
S4 Sulfur tetramer rSS 1.898 2.043 0.145
CaS Calcium sulfide rSCa 2.318 2.611 0.294
SSO Disulfur monoxide rSS 1.884 2.064 0.180
SSO Disulfur monoxide rSO 1.456 1.622 0.166
OPCl Phosphorus oxychloride rPCl 2.059 2.247 0.188
OPCl Phosphorus oxychloride rPO 1.462 1.569 0.107
AlBr Aluminum monobromide rAlBr 2.295 2.401 0.106
S2 Sulfur diatomic rSS 1.889 2.041 0.152
S2N2 Disulfur dinitride rNS 1.642 1.800 0.159
K2 Potassium diatomic 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
HOSH hydrogen thioperoxide rSO 1.662 1.803 0.141
SFCl Sulfur chloride fluoride rSCl 1.994 2.192 0.198
SFCl Sulfur chloride fluoride rFS 1.606 1.739 0.133
CaC Calcium monocarbide rCCa 2.302 2.479 0.178
127 molecules.