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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 MP2=FULL/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 1.056 -0.333
NH2CONH2 Urea rCN 1.378 1.485 0.107
CHF2Cl difluorochloromethane rCCl 1.747 1.878 0.131
C3F8 perfluoropropane rCC 1.546 1.647 0.101
ClCOClCO Oxalyl chloride rCCl 1.744 1.858 0.114
C6H5NO2 Nitrobenzene rNO 1.223 1.328 0.105
CHCCH2CH3 1-Butyne rCC 1.457 1.565 0.108
CH2NN diazomethane rCN 1.300 1.412 0.112
CH3OCl methyl hypochlorite rOCl 1.674 1.796 0.122
CHFClBr fluorochlorobromomethane rCCl 1.745 1.866 0.121
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.511 0.104
GaAs Gallium arsenide rGaAs 2.530 2.108 -0.422
CaO Calcium monoxide rOCa 1.822 2.276 0.454
CFCl chlorofluoromethylene rCCl 1.714 1.889 0.175
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.816 0.112
HOCO+ Hydrocarboxyl cation rCO 1.209 1.317 0.108
SO2F2 Sulfuryl fluoride rFS 1.530 1.744 0.214
SO2F2 Sulfuryl fluoride rOS 1.405 1.582 0.177
HNCS Isothiocyanic acid rCN 1.207 1.569 0.362
HNCS Isothiocyanic acid rCS 1.567 1.272 -0.295
CH3SO2NH2 methanesulfonamide rCN 1.207 1.928 0.721
OH- hydroxide anion rOH 0.964 1.093 0.129
CCl carbon monochloride rCCl 1.649 1.786 0.137
SeO2 Selenium dioxide rSeO 1.607 1.742 0.135
SO2 Sulfur dioxide rSO 1.432 1.625 0.193
LiBr Lithium Bromide rLiBr 2.170 2.048 -0.122
NaH sodium hydride rNaH 1.887 1.655 -0.231
NaCl Sodium Chloride rNaCl 2.361 2.238 -0.122
NaBr Sodium Bromide rNaBr 2.502 2.316 -0.186
NaF sodium fluoride rNaF 1.926 1.734 -0.192
SOCl2 thionyl chloride rSCl 2.076 2.319 0.243
N2 Nitrogen diatomic rNN 1.098 1.228 0.131
O2 Oxygen diatomic rOO 1.208 1.308 0.100
Cl2 Chlorine diatomic rClCl 1.988 2.093 0.106
HN3 hydrogen azide rNH 0.975 1.082 0.107
F2SO Thionyl Fluoride rFS 1.585 1.746 0.160
F2SO Thionyl Fluoride rOS 1.413 1.545 0.133
GaF3 Gallium trifluoride rFGa 1.725 1.601 -0.124
SF4 Sulfur tetrafluoride rSF 1.545 1.719 0.174
LiF lithium fluoride rLiF 1.564 1.437 -0.127
ClF3 Chlorine trifluoride rFCl 1.597 7.710 6.113
ClF3 Chlorine trifluoride rFCl 1.697 1.855 0.159
FNO2 Nitryl fluoride rNO 1.180 1.309 0.129
CaBr Calcium monobromide rCaBr 2.594 2.719 0.125
OClO Chlorine dioxide rClO 1.470 1.574 0.104
NO+ nitric oxide cation rNO 1.066 1.284 0.218
N2O3 Dinitrogen trioxide rNN 1.864 2.106 0.242
N2O3 Dinitrogen trioxide rNO 1.142 1.295 0.153
N2O3 Dinitrogen trioxide rNO 1.202 1.315 0.113
LiK Lithium Potassium rLiK 3.270 3.115 -0.155
NS+ nitrogen sulfide cation rNS 1.440 1.667 0.227
NaK Sodium Potassium rNaK 3.589 2.831 -0.758
ScO Scandium monoxide rOSc 1.668 1.870 0.202
FO Oxygen monofluoride rFO 1.354 1.501 0.147
GaP Gallium monophosphide rPGa 2.450 2.042 -0.408
GaP Gallium monophosphide rPGa 2.110 1.892 -0.218
LiO lithium oxide rLiO 1.688 1.583 -0.105
Ne2+ Neon dimer cation rNeNe 1.765 1.557 -0.208
NCl nitrogen monochloride rNCl 1.611 1.778 0.167
ClOOCl Dichlorine dioxide rOCl 1.704 1.825 0.121
NaLi lithium sodium rLiNa 2.889 2.462 -0.427
LiS Lithium monosulfide rLiS 2.150 2.018 -0.132
BrNO Nitrosyl bromide rNO 1.146 1.280 0.134
GaCl3 Gallium trichloride rClGa 2.180 2.037 -0.144
GaH Gallium monohydride rGaH 1.663 1.436 -0.227
GeH germylidene rGeH 1.588 1.473 -0.115
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.609 0.200
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.733 0.194
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.733 0.137
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.274 0.244
SF5Cl sulfur chloropentafluoride rFS 1.576 1.709 0.133
CaF Calcium monofluoride rFCa 1.967 4.066 2.099
SO+ sulfur monoxide cation rOS 1.424 1.699 0.275
SO Sulfur monoxide rOS 1.500 1.667 0.167
SO Sulfur monoxide rSO 1.481 1.588 0.107
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.242 0.202
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.062 -0.178
GaF Gallium monofluoride rFGa 1.774 1.438 -0.336
NBr nitrogen monobromide rNBr 1.765 1.873 0.108
MgH+ magnesium monohydride cation rMgH 1.652 1.526 -0.126
Be2 Beryllium diatomic rBeBe 2.460 3.616 1.156
AlH2 aluminum dihydride rAlH 1.590 1.490 -0.100
SCl sulfur monochloride rSCl 1.975 2.081 0.106
CaCl calcium monochloride rClCa 2.437 2.588 0.151
N2H2 (E)-diazine rNN 1.252 1.357 0.106
FSN Thiazyl fluoride rNS 1.448 1.569 0.121
AlP Aluminum monophosphide rAlP 2.220 1.890 -0.330
AlP Aluminum monophosphide rAlP 2.260 2.070 -0.190
OPCl Phosphorus oxychloride rPCl 2.059 2.205 0.147
S2+ sulfur dimer cation rSS 1.825 2.018 0.193
GeH2 germylene rGeH 1.588 1.477 -0.111
S2N2 Disulfur dinitride rNS 1.642 1.816 0.174
Na2 Sodium diatomic rNaNa 3.079 2.360 -0.718
K2 Potassium dimer rKK 3.905 3.470 -0.435
Mg2 Magnesium diatomic rMgMg 3.891 2.821 -1.069
ScH Scandium monohydride rScH 1.775 1.880 0.104
H2COO dioxymethyl rCO 1.272 1.417 0.145
CaC Calcium monocarbide rCCa 2.302 2.527 0.225
NaS Sodium sulfide rNaS 2.489 2.225 -0.264
100 molecules.