return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 PBEPBE/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.071 -0.323
NH3NH3 Ammonia Dimer rCC 1.389 1.074 -0.315
NH2CONH2 Urea rCN 1.378 1.483 0.105
CH2BrCl Methane, bromochloro- rCCl 1.755 1.859 0.104
CHF2Cl difluorochloromethane rCCl 1.747 1.944 0.197
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.872 0.107
CF3Br Bromotrifluoromethane rCBr 1.923 2.041 0.117
CF3COOH trifluoroacetic acid rCC 1.546 1.652 0.106
C2F6 hexafluoroethane rCC 1.560 1.728 0.168
C3F8 perfluoropropane rCC 1.546 1.698 0.152
HOCH2COOH Hydroxyacetic acid rOH 0.956 1.063 0.107
ClCOClCO Oxalyl chloride rCCl 1.744 1.872 0.128
C6H5NO2 Nitrobenzene rNO 1.223 1.328 0.105
CHCCH2CH3 1-Butyne rCC 1.457 1.564 0.107
C2H2O4 Oxalic Acid rCO 1.205 1.328 0.123
N2H4 Hydrazine rNN 1.446 1.569 0.123
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.538 0.143
C4H6O2 2,3-Butanedione rCC 1.507 1.608 0.101
CH2FCl fluorochloromethane rCCl 1.762 1.899 0.137
CH3OCl methyl hypochlorite rOCl 1.674 1.832 0.158
CH3OCl methyl hypochlorite rCO 1.389 1.490 0.101
CHFClBr fluorochlorobromomethane rCCl 1.745 1.913 0.168
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.574 0.167
CO+ carbon monoxide cation rCO 1.115 1.220 0.105
CaO Calcium monoxide rOCa 1.822 2.137 0.315
KOH Potassium hydroxide rOH 0.912 1.025 0.113
GeH3CH3 methyl germane rGeH 1.529 1.401 -0.128
CFCl chlorofluoromethylene rCCl 1.714 1.927 0.213
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.839 0.134
HOCO+ Hydrocarboxyl cation rCO 1.209 1.316 0.108
SO2F2 Sulfuryl fluoride rFS 1.530 1.801 0.271
SO2F2 Sulfuryl fluoride rOS 1.405 1.619 0.214
HNCS Isothiocyanic acid rCN 1.207 1.576 0.369
HNCS Isothiocyanic acid rCS 1.567 1.272 -0.294
CH3SO2NH2 methanesulfonamide rCN 1.207 2.048 0.841
OH- hydroxide anion rOH 0.964 1.126 0.162
SeO2 Selenium dioxide rSeO 1.607 1.754 0.147
LiBr Lithium Bromide rLiBr 2.170 2.059 -0.111
HClO4 perchloric acid rOCl 1.641 2.168 0.527
HClO4 perchloric acid rOCl 1.404 1.803 0.399
HClO4 perchloric acid rOCl 1.414 1.796 0.382
NaH sodium hydride rNaH 1.887 1.683 -0.204
HCl+ hydrogen chloride cation rHCl 1.315 1.438 0.123
NaCl Sodium Chloride rNaCl 2.361 2.215 -0.146
NaBr Sodium Bromide rNaBr 2.502 2.313 -0.189
NaF sodium fluoride rNaF 1.926 1.772 -0.154
KH Potassium hydride rKH 2.243 2.123 -0.119
SOCl2 thionyl chloride rSCl 2.076 2.284 0.208
SOCl2 thionyl chloride rSO 1.443 1.585 0.142
H2O2 Hydrogen peroxide rOH 0.950 1.053 0.103
O2+ diatomic oxygen cation rOO 1.116 1.268 0.152
Cl2+ chlorine diatomic cation rClCl 1.892 2.100 0.208
Cl2 Chlorine diatomic rClCl 1.988 2.127 0.139
HN3 hydrogen azide rNH 0.975 1.092 0.117
HN3 hydrogen azide rNN 1.133 1.234 0.101
F2SO Thionyl Fluoride rFS 1.585 1.785 0.199
F2SO Thionyl Fluoride rOS 1.413 1.603 0.190
GaF3 Gallium trifluoride rFGa 1.725 1.624 -0.101
SF4 Sulfur tetrafluoride rSF 1.545 1.770 0.225
SF4 Sulfur tetrafluoride rSF 1.646 1.770 0.124
LiF lithium fluoride rLiF 1.564 1.463 -0.101
ClF Chlorine monofluoride rFCl 1.628 1.758 0.130
ClF3 Chlorine trifluoride rFCl 1.597 1.920 0.323
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
He2+ helium dimer cation rHeHe 1.081 1.309 0.228
FNO2 Nitryl fluoride rNO 1.180 1.311 0.131
CaBr Calcium monobromide rCaBr 2.594 2.718 0.124
N2O Nitrous oxide rNN 1.128 1.238 0.110
OClO Chlorine dioxide rClO 1.470 1.807 0.337
NO+ nitric oxide cation rNO 1.066 1.216 0.150
NO Nitric oxide rNO 1.154 1.256 0.102
NO2 Nitrogen dioxide rNO 1.193 1.317 0.123
N2O3 Dinitrogen trioxide rNO 1.142 1.257 0.115
N2O3 Dinitrogen trioxide rNO 1.202 1.312 0.110
SCl2 Sulfur dichloride rSCl 2.013 2.132 0.119
LiK Lithium Potassium rLiK 3.270 3.127 -0.143
NS+ nitrogen sulfide cation rNS 1.440 1.548 0.108
NS Mononitrogen monosulfide rNS 1.497 1.599 0.102
NaK Sodium Potassium rNaK 3.589 2.844 -0.745
ScO Scandium monoxide rOSc 1.668 1.875 0.206
GaP Gallium monophosphide rPGa 2.450 1.875 -0.575
MgOH magnesium hydroxide rOH 0.940 1.048 0.108
CaOH Calcium monohydroxide rOCa 1.976 2.085 0.109
Ne2 Neon dimer rNeNe 3.100 2.954 -0.146
NCl nitrogen monochloride rNCl 1.611 1.801 0.190
ClOOCl Dichlorine dioxide rOCl 1.704 1.933 0.229
NaLi lithium sodium rLiNa 2.889 2.463 -0.426
LiS Lithium monosulfide rLiS 2.150 2.034 -0.116
N3 azide radical rNN 1.181 1.282 0.100
BrNO Nitrosyl bromide rNO 1.146 1.266 0.120
GaCl3 Gallium trichloride rClGa 2.180 2.038 -0.142
CuH Copper monohydride rCuH 1.463 1.669 0.206
GaH Gallium monohydride rGaH 1.663 1.371 -0.292
GeH germylidene rGeH 1.588 1.415 -0.173
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.791 0.252
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.621 0.212
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.780 0.184
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.354 0.323
SF5Cl sulfur chloropentafluoride rFS 1.576 1.752 0.176
CaF Calcium monofluoride rFCa 1.967 2.200 0.233
SO+ sulfur monoxide cation rOS 1.424 1.570 0.146
SO Sulfur monoxide rSO 1.481 1.617 0.136
SO Sulfur monoxide rOS 1.500 1.622 0.122
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.264 0.224
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
GaF Gallium monofluoride rFGa 1.774 1.439 -0.335
NBr nitrogen monobromide rNBr 1.765 1.886 0.121
Be2 Beryllium diatomic rBeBe 2.460 2.341 -0.119
PO- phosphorus monoxide anion rOP 1.540 1.658 0.118
SiF3 Silicon trifluoride radical rFSi 1.565 1.675 0.110
GeF Germanium monofluoride rFGe 1.745 1.604 -0.142
GeF+ Germanium monofluoride cation rFGe 1.665 1.558 -0.107
ClO Monochlorine monoxide rClO 1.596 1.770 0.174
SCl sulfur monochloride rSCl 1.975 2.098 0.123
CaCl calcium monochloride rClCa 2.437 2.592 0.156
BrO Bromine monoxide rOBr 1.718 1.859 0.141
PF+ phosphorus monofluoride cation rFP 1.500 1.612 0.112
FSN Thiazyl fluoride rFS 1.643 1.793 0.150
FSN Thiazyl fluoride rNS 1.448 1.587 0.139
CaS Calcium sulfide rSCa 2.318 2.473 0.155
AlP Aluminum monophosphide rAlP 2.220 1.932 -0.288
OPCl Phosphorus oxychloride rPCl 2.059 2.220 0.162
S2+ sulfur dimer cation rSS 1.825 1.926 0.101
As2 Arsenic diatomic rAsAs 2.103 1.999 -0.103
S2N2 Disulfur dinitride rNS 1.642 1.792 0.151
K2 Potassium dimer rKK 3.905 3.482 -0.423
Mg2 Magnesium diatomic rMgMg 3.891 2.681 -1.209
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.996 0.393
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.778 0.373
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.948 0.235
ScH Scandium monohydride rScH 1.775 1.881 0.106
H2COO dioxymethyl rCO 1.272 1.373 0.101
CaC Calcium monocarbide rCCa 2.302 2.499 0.197
ZnCN Zinc monocyanide rCZn 1.950 1.443 -0.506
ZnCN Zinc monocyanide rCN 1.142 1.272 0.130
NaS Sodium sulfide rNaS 2.489 2.239 -0.250
136 molecules.