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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 PBE1PBE/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.055 -0.339
NH3NH3 Ammonia Dimer rCC 1.389 1.056 -0.333
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.503 0.108
CHFClBr fluorochlorobromomethane rCCl 1.745 1.875 0.130
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.509 0.102
GaAs Gallium arsenide rGaAs 2.530 2.060 -0.470
CFCl chlorofluoromethylene rCCl 1.714 1.890 0.176
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.813 0.109
HNCS Isothiocyanic acid rCN 1.207 1.560 0.353
HNCS Isothiocyanic acid rCS 1.567 1.254 -0.313
CH3SO2NH2 methanesulfonamide rCN 1.207 1.944 0.737
OH- hydroxide anion rOH 0.964 1.098 0.134
SO2 Sulfur dioxide rSO 1.432 1.605 0.173
HClO4 perchloric acid rOCl 1.641 2.052 0.411
HClO4 perchloric acid rOCl 1.404 1.787 0.383
HClO4 perchloric acid rOCl 1.414 1.785 0.371
NaH sodium hydride rNaH 1.887 1.667 -0.220
HCl+ hydrogen chloride cation rHCl 1.315 1.423 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 -0.141
O2+ diatomic oxygen cation rOO 1.116 1.233 0.116
Cl2 Chlorine diatomic rClCl 1.988 2.098 0.110
F2SO Thionyl Fluoride rOS 1.413 1.581 0.168
F2SO Thionyl Fluoride rFS 1.585 1.740 0.154
GaF3 Gallium trifluoride rFGa 1.725 1.603 -0.122
LiF lithium fluoride rLiF 1.564 1.439 -0.125
ClF3 Chlorine trifluoride rFCl 1.597 1.862 0.265
ClF3 Chlorine trifluoride rFCl 1.697 1.846 0.150
He2+ helium dimer cation rHeHe 1.081 1.248 0.167
FNO2 Nitryl fluoride rNO 1.180 1.291 0.111
CaBr Calcium monobromide rCaBr 2.594 2.705 0.112
NO+ nitric oxide cation rNO 1.066 1.186 0.121
GaO Gallium monoxide rOGa 1.743 1.400 -0.343
ScO Scandium monoxide rOSc 1.668 1.865 0.197
GaP Gallium monophosphide rPGa 2.450 2.045 -0.405
GaP Gallium monophosphide rPGa 2.110 1.769 -0.341
Ne2+ Neon dimer cation rNeNe 1.765 1.638 -0.127
NCl nitrogen monochloride rNCl 1.611 1.784 0.173
ClOOCl Dichlorine dioxide rOCl 1.704 1.848 0.144
LiS Lithium monosulfide rLiS 2.150 2.019 -0.131
GaCl3 Gallium trichloride rClGa 2.180 2.024 -0.156
GaH Gallium monohydride rGaH 1.663 1.357 -0.306
GeH germylidene rGeH 1.588 1.407 -0.181
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.745 0.206
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.597 0.188
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.739 0.143
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.282 0.252
SF5Cl sulfur chloropentafluoride rFS 1.576 1.717 0.141
SO Sulfur monoxide rSO 1.481 1.586 0.105
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.246 0.206
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.061 -0.179
GaF Gallium monofluoride rFGa 1.774 1.430 -0.344
NBr nitrogen monobromide rNBr 1.765 1.871 0.106
GeF Germanium monofluoride rFGe 1.745 1.606 -0.139
GeF+ Germanium monofluoride cation rFGe 1.665 1.555 -0.110
SCl sulfur monochloride rSCl 1.975 2.078 0.103
BrO Bromine monoxide rOBr 1.718 1.840 0.122
GaCl Gallium monochloride rClGa 2.202 1.892 -0.310
FSN Thiazyl fluoride rNS 1.448 1.575 0.127
CaS Calcium sulfide rSCa 2.318 2.460 0.142
AlP Aluminum monophosphide rAlP 2.220 1.915 -0.305
AlP Aluminum monophosphide rAlP 2.260 2.074 -0.186
OPCl Phosphorus oxychloride rPCl 2.059 2.183 0.124
GeH2 germylene rGeH 1.588 1.434 -0.155
S2N2 Disulfur dinitride rNS 1.642 1.757 0.115
Na2 Sodium diatomic rNaNa 3.079 2.381 -0.698
K2 Potassium dimer rKK 3.905 3.456 -0.449
Mg2 Magnesium diatomic rMgMg 3.891 2.700 -1.191
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.759 0.354
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.910 0.307
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.882 0.169
CaC Calcium monocarbide rCCa 2.302 2.496 0.195
ZnCN Zinc monocyanide rCZn 1.950 1.575 -0.375
NaS Sodium sulfide rNaS 2.489 2.229 -0.260
75 molecules.