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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 B2PLYP/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.057 -0.337
NH3NH3 Ammonia Dimer rCC 1.389 1.057 -0.332
ClCOClCO Oxalyl chloride rCCl 1.744 1.858 0.114
CHCCH2CH3 1-Butyne rCC 1.457 1.561 0.104
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.505 0.110
CHFClBr fluorochlorobromomethane rCCl 1.745 1.882 0.137
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.527 0.120
GaAs Gallium arsenide rGaAs 2.530 2.062 -0.468
CFCl chlorofluoromethylene rCCl 1.714 1.901 0.187
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.823 0.119
HNCS Isothiocyanic acid rCN 1.207 1.570 0.364
HNCS Isothiocyanic acid rCS 1.567 1.265 -0.302
CH3SO2NH2 methanesulfonamide rCN 1.207 1.995 0.788
OH- hydroxide anion rOH 0.964 1.105 0.141
HCl+ hydrogen chloride cation rHCl 1.315 1.420 0.105
NaCl Sodium Chloride rNaCl 2.361 2.211 -0.150
NaF sodium fluoride rNaF 1.926 1.757 -0.169
KH Potassium hydride rKH 2.243 2.105 -0.137
O2+ diatomic oxygen cation rOO 1.116 1.292 0.175
Cl2 Chlorine diatomic rClCl 1.988 2.107 0.119
LiF lithium fluoride rLiF 1.564 1.442 -0.122
ClF Chlorine monofluoride rFCl 1.628 1.730 0.102
ClF3 Chlorine trifluoride rFCl 1.597 1.906 0.310
ClF3 Chlorine trifluoride rFCl 1.697 1.876 0.179
FNO2 Nitryl fluoride rNO 1.180 1.311 0.131
CaBr Calcium monobromide rCaBr 2.594 2.713 0.120
N2O Nitrous oxide rNN 1.128 1.247 0.119
NO+ nitric oxide cation rNO 1.066 1.223 0.157
NO2 Nitrogen dioxide rNO 1.193 1.312 0.119
ScO Scandium monoxide rOSc 1.668 1.872 0.204
GaP Gallium monophosphide rPGa 2.450 1.990 -0.460
GaP Gallium monophosphide rPGa 2.110 1.829 -0.281
Ne2+ Neon dimer cation rNeNe 1.765 1.600 -0.165
NCl nitrogen monochloride rNCl 1.611 1.794 0.184
ClOOCl Dichlorine dioxide rOCl 1.704 1.851 0.146
LiS Lithium monosulfide rLiS 2.150 2.019 -0.131
GeH germylidene rGeH 1.588 1.428 -0.160
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.757 0.218
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.602 0.193
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.745 0.149
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.295 0.265
SF5Cl sulfur chloropentafluoride rFS 1.576 1.722 0.146
SO Sulfur monoxide rSO 1.481 1.606 0.125
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.250 0.210
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.064 -0.176
SCl sulfur monochloride rSCl 1.975 2.090 0.114
BrO Bromine monoxide rOBr 1.718 1.846 0.128
FSN Thiazyl fluoride rNS 1.448 1.576 0.128
FSN Thiazyl fluoride rFS 1.643 1.745 0.102
CaS Calcium sulfide rSCa 2.318 2.456 0.138
AlP Aluminum monophosphide rAlP 2.220 1.921 -0.299
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
OPCl Phosphorus oxychloride rPCl 2.059 2.209 0.150
GeH2 germylene rGeH 1.588 1.446 -0.143
S2N2 Disulfur dinitride rNS 1.642 1.791 0.149
Na2 Sodium diatomic rNaNa 3.079 2.378 -0.701
ClOF3 Chlorine trifluoride oxide rFCl 1.603 2.019 0.416
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.749 0.344
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.965 0.252
CaC Calcium monocarbide rCCa 2.302 2.549 0.248
ZnCN Zinc monocyanide rCZn 1.950 1.828 -0.121
NaS Sodium sulfide rNaS 2.489 2.229 -0.259
62 molecules.