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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 B3PW91/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.059 -0.335
NH3NH3 Ammonia Dimer rCC 1.389 1.059 -0.330
CHF2Cl difluorochloromethane rCCl 1.747 1.911 0.164
C2F6 hexafluoroethane rCC 1.560 1.695 0.135
C3F8 perfluoropropane rCC 1.546 1.668 0.122
ClCOClCO Oxalyl chloride rCCl 1.744 1.849 0.105
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.513 0.118
CH2FCl fluorochloromethane rCCl 1.762 1.874 0.112
CH3OCl methyl hypochlorite rOCl 1.674 1.807 0.133
CHFClBr fluorochlorobromomethane rCCl 1.745 1.887 0.142
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.524 0.117
GaAs Gallium arsenide rGaAs 2.530 2.059 -0.471
CaO Calcium monoxide rOCa 1.822 2.139 0.316
KOH Potassium hydroxide rOH 0.912 1.013 0.101
ZnS Zinc sulfide rSZn 2.046 1.889 -0.157
GeH3CH3 methyl germane rGeH 1.529 1.407 -0.122
CFCl chlorofluoromethylene rCCl 1.714 1.902 0.188
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.822 0.118
SO2F2 Sulfuryl fluoride rFS 1.530 1.761 0.231
SO2F2 Sulfuryl fluoride rOS 1.405 1.606 0.201
HNCS Isothiocyanic acid rCN 1.207 1.564 0.358
HNCS Isothiocyanic acid rCS 1.567 1.258 -0.308
CH3SO2NH2 methanesulfonamide rCN 1.207 1.970 0.763
OH- hydroxide anion rOH 0.964 1.106 0.142
SeO2 Selenium dioxide rSeO 1.607 1.730 0.123
LiBr Lithium Bromide rLiBr 2.170 2.055 -0.115
HClO4 perchloric acid rOCl 1.641 2.086 0.445
HClO4 perchloric acid rOCl 1.404 1.793 0.389
HClO4 perchloric acid rOCl 1.414 1.790 0.376
NaH sodium hydride rNaH 1.887 1.672 -0.215
HCl+ hydrogen chloride cation rHCl 1.315 1.427 0.112
NaCl Sodium Chloride rNaCl 2.361 2.214 -0.146
NaBr Sodium Bromide rNaBr 2.502 2.314 -0.188
NaF sodium fluoride rNaF 1.926 1.766 -0.160
KH Potassium hydride rKH 2.243 2.108 -0.134
SOCl2 thionyl chloride rSCl 2.076 2.253 0.177
SOCl2 thionyl chloride rSO 1.443 1.565 0.122
O2+ diatomic oxygen cation rOO 1.116 1.241 0.125
Cl2+ chlorine diatomic cation rClCl 1.892 2.077 0.185
Cl2 Chlorine diatomic rClCl 1.988 2.109 0.121
HN3 hydrogen azide rNH 0.975 1.082 0.107
F2SO Thionyl Fluoride rOS 1.413 1.586 0.173
F2SO Thionyl Fluoride rFS 1.585 1.751 0.166
GaF3 Gallium trifluoride rFGa 1.725 1.608 -0.117
SF4 Sulfur tetrafluoride rSF 1.545 1.742 0.197
LiF lithium fluoride rLiF 1.564 1.445 -0.119
ClF Chlorine monofluoride rFCl 1.628 1.736 0.108
ClF3 Chlorine trifluoride rFCl 1.597 1.875 0.279
ClF3 Chlorine trifluoride rFCl 1.697 1.859 0.162
He2+ helium dimer cation rHeHe 1.081 1.261 0.181
FNO2 Nitryl fluoride rNO 1.180 1.298 0.118
CaBr Calcium monobromide rCaBr 2.594 2.711 0.118
OClO Chlorine dioxide rClO 1.470 1.790 0.320
NO+ nitric oxide cation rNO 1.066 1.193 0.127
NO2 Nitrogen dioxide rNO 1.193 1.296 0.103
SCl2 Sulfur dichloride rSCl 2.013 2.115 0.102
LiK Lithium Potassium rLiK 3.270 3.120 -0.150
NaK Sodium Potassium rNaK 3.589 2.842 -0.747
ScO Scandium monoxide rOSc 1.668 1.867 0.199
GaP Gallium monophosphide rPGa 2.450 1.881 -0.569
GaP Gallium monophosphide rPGa 2.110 1.773 -0.337
Ne2+ Neon dimer cation rNeNe 1.765 1.652 -0.113
NCl nitrogen monochloride rNCl 1.611 1.791 0.180
ClOOCl Dichlorine dioxide rOCl 1.704 1.866 0.162
NaLi lithium sodium rLiNa 2.889 2.474 -0.415
LiS Lithium monosulfide rLiS 2.150 2.024 -0.125
Ar2 Argon dimer rArAr 3.758 4.277 0.519
BrNO Nitrosyl bromide rNBr 2.140 2.035 -0.105
BrNO Nitrosyl bromide rNO 1.146 1.249 0.103
GaCl3 Gallium trichloride rClGa 2.180 2.030 -0.151
GaH Gallium monohydride rGaH 1.663 1.356 -0.307
GeH germylidene rGeH 1.588 1.407 -0.181
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.757 0.218
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.605 0.196
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.750 0.154
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.302 0.272
SF5Cl sulfur chloropentafluoride rFS 1.576 1.727 0.151
CaF Calcium monofluoride rFCa 1.967 2.197 0.230
SO+ sulfur monoxide cation rOS 1.424 1.544 0.120
SO Sulfur monoxide rSO 1.481 1.593 0.112
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.253 0.213
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.066 -0.174
GaF Gallium monofluoride rFGa 1.774 1.433 -0.341
NBr nitrogen monobromide rNBr 1.765 1.878 0.113
MgH+ magnesium monohydride cation rMgH 1.652 1.540 -0.112
GeF Germanium monofluoride rFGe 1.745 1.608 -0.137
GeF+ Germanium monofluoride cation rFGe 1.665 1.558 -0.107
ClO Monochlorine monoxide rClO 1.596 1.756 0.160
SCl sulfur monochloride rSCl 1.975 2.086 0.111
CaCl calcium monochloride rClCa 2.437 2.584 0.147
BrO Bromine monoxide rOBr 1.718 1.846 0.128
GaCl Gallium monochloride rClGa 2.202 1.900 -0.302
FSN Thiazyl fluoride rNS 1.448 1.579 0.131
FSN Thiazyl fluoride rFS 1.643 1.746 0.103
CaS Calcium sulfide rSCa 2.318 2.464 0.147
AlP Aluminum monophosphide rAlP 2.220 1.921 -0.299
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
OPCl Phosphorus oxychloride rPCl 2.059 2.195 0.137
As2 Arsenic diatomic rAsAs 2.103 1.997 -0.106
GeH2 germylene rGeH 1.588 1.432 -0.156
S2N2 Disulfur dinitride rNS 1.642 1.767 0.125
K2 Potassium dimer rKK 3.905 3.467 -0.439
Mg2 Magnesium diatomic rMgMg 3.891 2.704 -1.187
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.763 0.358
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.932 0.329
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.898 0.185
CaC Calcium monocarbide rCCa 2.302 2.501 0.199
NaS Sodium sulfide rNaS 2.489 2.234 -0.255
108 molecules.