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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/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.056 -0.338
NH3NH3 Ammonia Dimer rCC 1.389 1.056 -0.333
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.504 0.109
CH3OCl methyl hypochlorite rOCl 1.674 1.799 0.125
CHFClBr fluorochlorobromomethane rCCl 1.745 1.877 0.132
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.511 0.104
GaAs Gallium arsenide rGaAs 2.530 2.060 -0.470
GeH3CH3 methyl germane rGeH 1.529 1.408 -0.121
CFCl chlorofluoromethylene rCCl 1.714 1.892 0.178
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.814 0.110
SO2F2 Sulfuryl fluoride rFS 1.530 1.750 0.220
SO2F2 Sulfuryl fluoride rOS 1.405 1.601 0.196
HNCS Isothiocyanic acid rCN 1.207 1.561 0.354
HNCS Isothiocyanic acid rCS 1.567 1.254 -0.312
CH3SO2NH2 methanesulfonamide rCN 1.207 1.950 0.743
OH- hydroxide anion rOH 0.964 1.100 0.136
SO2 Sulfur dioxide rSO 1.432 1.607 0.174
HClO4 perchloric acid rOCl 1.641 2.060 0.419
HClO4 perchloric acid rOCl 1.404 1.790 0.386
HClO4 perchloric acid rOCl 1.414 1.788 0.374
NaH sodium hydride rNaH 1.887 1.667 -0.219
HCl+ hydrogen chloride cation rHCl 1.315 1.424 0.109
NaCl Sodium Chloride rNaCl 2.361 2.209 -0.152
NaF sodium fluoride rNaF 1.926 1.762 -0.164
KH Potassium hydride rKH 2.243 2.102 -0.140
O2+ diatomic oxygen cation rOO 1.116 1.233 0.117
Cl2 Chlorine diatomic rClCl 1.988 2.100 0.112
F2SO Thionyl Fluoride rOS 1.413 1.582 0.169
F2SO Thionyl Fluoride rFS 1.585 1.742 0.156
GaF3 Gallium trifluoride rFGa 1.725 1.603 -0.122
LiF lithium fluoride rLiF 1.564 1.439 -0.125
ClF Chlorine monofluoride rFCl 1.628 1.729 0.101
ClF3 Chlorine trifluoride rFCl 1.597 1.864 0.267
ClF3 Chlorine trifluoride rFCl 1.697 1.849 0.152
He2+ helium dimer cation rHeHe 1.081 1.248 0.167
FNO2 Nitryl fluoride rNO 1.180 1.292 0.112
CaBr Calcium monobromide rCaBr 2.594 2.706 0.113
NO+ nitric oxide cation rNO 1.066 1.187 0.121
GaO Gallium monoxide rOGa 1.743 1.399 -0.344
LiK Lithium Potassium rLiK 3.270 3.111 -0.159
NaK Sodium Potassium rNaK 3.589 2.833 -0.756
ScO Scandium monoxide rOSc 1.668 1.865 0.197
GaP Gallium monophosphide rPGa 2.450 2.046 -0.404
GaP Gallium monophosphide rPGa 2.110 1.769 -0.341
Ne2+ Neon dimer cation rNeNe 1.765 1.638 -0.127
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
NCl nitrogen monochloride rNCl 1.611 1.785 0.175
ClOOCl Dichlorine dioxide rOCl 1.704 1.851 0.147
LiS Lithium monosulfide rLiS 2.150 2.020 -0.130
GaCl3 Gallium trichloride rClGa 2.180 2.025 -0.155
GaH Gallium monohydride rGaH 1.663 1.354 -0.309
GeH germylidene rGeH 1.588 1.406 -0.182
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.747 0.208
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.599 0.190
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.741 0.145
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.286 0.256
SF5Cl sulfur chloropentafluoride rFS 1.576 1.719 0.143
SO Sulfur monoxide rSO 1.481 1.587 0.106
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.247 0.207
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.062 -0.178
GaF Gallium monofluoride rFGa 1.774 1.430 -0.345
NBr nitrogen monobromide rNBr 1.765 1.873 0.108
GeF Germanium monofluoride rFGe 1.745 1.604 -0.141
GeF+ Germanium monofluoride cation rFGe 1.665 1.554 -0.111
SCl sulfur monochloride rSCl 1.975 2.080 0.104
BrO Bromine monoxide rOBr 1.718 1.841 0.124
GaCl Gallium monochloride rClGa 2.202 1.892 -0.309
FSN Thiazyl fluoride rNS 1.448 1.576 0.128
CaS Calcium sulfide rSCa 2.318 2.461 0.143
AlP Aluminum monophosphide rAlP 2.220 1.917 -0.303
AlP Aluminum monophosphide rAlP 2.260 2.076 -0.184
OPCl Phosphorus oxychloride rPCl 2.059 2.185 0.127
GeH2 germylene rGeH 1.588 1.432 -0.156
S2N2 Disulfur dinitride rNS 1.642 1.759 0.117
Na2 Sodium diatomic rNaNa 3.079 2.381 -0.697
K2 Potassium dimer rKK 3.905 3.457 -0.448
Mg2 Magnesium diatomic rMgMg 3.891 2.702 -1.188
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.761 0.356
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.914 0.311
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.885 0.172
CaC Calcium monocarbide rCCa 2.302 2.499 0.197
ZnCN Zinc monocyanide rCZn 1.950 1.531 -0.419
NaS Sodium sulfide rNaS 2.489 2.229 -0.260
83 molecules.