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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 PBEPBE/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH2CONH2 Urea rCN 1.378 1.483 0.105
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.981 0.182
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.617 0.132
C2H6O2S Dimethyl sulfone rCS 1.777 2.037 0.260
C2H6O2S Dimethyl sulfone rSO 1.431 1.625 0.194
CH2BrCl Methane, bromochloro- rCCl 1.755 1.859 0.104
CHF2Cl difluorochloromethane rCCl 1.747 1.944 0.197
CH3NO2 Methane, nitro- rCN 1.489 1.608 0.119
CH3NO2 Methane, nitro- rNO 1.224 1.324 0.100
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.872 0.107
CF3Br Bromotrifluoromethane rCBr 1.923 2.041 0.117
CF2Cl2 difluorodichloromethane rCCl 1.744 1.917 0.173
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.962 0.210
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
C4H8O2 Ethyl acetate rCO 1.448 1.553 0.105
C2H2O4 Oxalic Acid rCO 1.205 1.328 0.123
CH2N2 diazirine rNN 1.228 1.353 0.125
C3H3NO Isoxazole rCH 1.075 1.436 0.361
C2H4O3 trioxolane124 rCN 1.303 2.261 0.958
N2H4 Hydrazine rNN 1.446 1.569 0.123
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.949 0.213
CHF2CHF2 1,1,2,2-tetrafluoroethane rCC 1.511 1.667 0.156
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.538 0.143
C4H6O2 2,3-Butanedione rCC 1.507 1.608 0.101
C4H10O Methyl propyl ether rCC 1.530 1.106 -0.424
C4H10O Methyl propyl ether rCH 1.099 1.474 0.375
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
C2H4F2 1,2-difluoroethane rCC 1.493 1.603 0.110
C2H4F2 1,2-difluoroethane rCC 1.501 1.607 0.106
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.574 0.167
CO+ carbon monoxide cation rCO 1.115 1.220 0.105
CH3NO nitrosomethane rCN 1.482 1.622 0.140
C3H2O3 vinylene carbonate rCO 1.364 1.477 0.113
GaAs Gallium arsenide rGaAs 2.530 1.941 -0.589
CaO Calcium monoxide rOCa 1.822 2.137 0.315
LiOH lithium hydroxide rLiO 1.582 1.465 -0.116
GeH3CH3 methyl germane rGeH 1.529 1.401 -0.128
CFCl chlorofluoromethylene rCCl 1.714 1.927 0.213
HCCl Chloromethylene rCCl 1.696 1.840 0.143
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.839 0.134
SF6 Sulfur Hexafluoride rSF 1.561 1.760 0.200
HOCO+ Hydrocarboxyl cation rCO 1.209 1.316 0.108
ClNO Nitrosyl chloride rNO 1.139 1.257 0.118
SO2F2 Sulfuryl fluoride rFS 1.530 1.801 0.271
SO2F2 Sulfuryl fluoride rOS 1.405 1.619 0.214
C4H6 1-Methylcyclopropene rCH 1.085 4.279 3.194
C4H6 1-Methylcyclopropene rCH 1.087 3.493 2.406
C4H6 1-Methylcyclopropene rCC 1.476 2.289 0.813
C4H6 1-Methylcyclopropene rCH 1.087 1.848 0.761
C4H6 1-Methylcyclopropene rCH 1.098 1.802 0.704
C4H6 1-Methylcyclopropene rCH 1.098 1.791 0.693
C4H6 1-Methylcyclopropene rCH 1.070 1.531 0.461
C4H6 1-Methylcyclopropene rCC 1.515 1.109 -0.406
C4H6 1-Methylcyclopropene rCC 1.300 1.524 0.224
CH3SO2NH2 methanesulfonamide rCN 1.207 2.048 0.841
OH- hydroxide anion rOH 0.964 1.126 0.162
OH+ hydoxyl cation rOH 1.029 1.130 0.101
NHCl2 dichloroamine rNCl 1.760 1.886 0.126
TeO2 Tellurium Dioxide rOTe 1.830 1.944 0.114
SeO2 Selenium dioxide rSeO 1.607 1.754 0.147
SO2 Sulfur dioxide rSO 1.432 1.636 0.204
SO3 Sulfur trioxide rSO 1.418 1.647 0.230
LiBr Lithium Bromide rLiBr 2.170 2.059 -0.112
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
PF5 Phosphorus pentafluoride rPF 1.534 1.698 0.164
PF5 Phosphorus pentafluoride rFP 1.577 1.701 0.124
NaF sodium fluoride rNaF 1.926 1.772 -0.154
NaI Sodium Iodide rNaI 2.711 2.547 -0.165
KH Potassium hydride rKH 2.243 2.123 -0.119
HNO3 Nitric acid rNO 1.406 1.547 0.141
HNO3 Nitric acid rNO 1.199 1.309 0.110
HNO3 Nitric acid rNO 1.211 1.319 0.108
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
N2 Nitrogen diatomic rNN 1.213 1.401 0.188
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
AsF5 Arsenic pentafluoride rAsF 1.656 1.787 0.131
LiF lithium fluoride rLiF 1.564 1.463 -0.101
FNO Nitrosyl fluoride rNO 1.136 1.281 0.145
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
HOCl hypochlorous acid rClO 1.697 1.819 0.122
He2+ helium diatomic cation rHeHe 1.081 1.309 0.228
HeH+ Helium hydride cation rHHe 0.790 0.952 0.162
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
NCl3 nitrogen trichloride rNCl 1.754 1.900 0.146
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
LiI Lithium Iodide rLiI 2.392 2.288 -0.104
NHF2 difluoramine rHN 1.026 1.127 0.101
N2O4 Dinitrogen tetroxide rNN 1.782 1.980 0.198
N2O4 Dinitrogen tetroxide rNO 1.190 1.305 0.115
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
GaO Gallium monoxide rOGa 1.743 1.395 -0.348
GeS Germanium monosulfide rSGe 2.012 1.860 -0.152
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
GeSe Germanium monoselenide rGeSe 2.135 1.991 -0.144
MgOH magnesium hydroxide rOH 0.940 1.048 0.108
CaOH Calcium monohydroxide rOCa 1.976 2.085 0.109
Ne2 Neon diatomic 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
NaO sodium monoxide rONa 2.052 1.898 -0.153
Ar2+ Argon diatomic cation rArAr 2.320 2.546 0.226
N3 azide radical rNN 1.181 1.282 0.100
SeO Selenium monoxide rSeO 1.639 1.742 0.102
BrNO Nitrosyl bromide rNO 1.146 1.266 0.120
GaCl3 Gallium trichloride rClGa 2.180 2.038 -0.142
TeO Tellurium monoxide rOTe 1.825 1.948 0.123
SeF4 Selenium tetrafluoride rFSe 1.682 1.876 0.194
SeF4 Selenium tetrafluoride rFSe 1.771 1.877 0.106
CuH Copper monohydride rCuH 1.463 1.669 0.206
GeH3F monofluorogermane rGeH 1.515 1.406 -0.109
GaH Gallium monohydride rGaH 1.663 1.391 -0.272
GeH germylidene rGeH 1.588 1.426 -0.162
ClF5 chlorinepentafluoride rFCl 1.650 1.982 0.332
FSSF Difluorodisulfane rSS 1.890 2.094 0.204
XeF2 Xenon difluoride rFXe 1.974 2.322 0.347
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
XeF4 Xenon tetrafluoride rFXe 1.935 2.331 0.396
NH3BF3 Amminetrifluoroboron rBN 1.673 2.123 0.450
KrF2 Krypton difluoride rFKr 1.875 2.129 0.254
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.354 0.323
SF5Cl sulfur chloropentafluoride rFS 1.576 1.752 0.176
SF2 sulfur difluoride rSF 1.587 1.711 0.124
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
HSSSH trisulfane rHS 1.344 2.117 0.774
PF2 Phosphorus difluoride rPF 1.579 1.682 0.103
GaF Gallium monofluoride rFGa 1.774 1.439 -0.335
NBr nitrogen monobromide rNBr 1.765 1.886 0.121
NH2SH Thiohydroxylamine rNS 1.705 1.816 0.111
NH2SH Thiohydroxylamine rNS 1.719 1.827 0.108
HOI Hypoiodous acid rOI 1.994 2.113 0.119
Be2 Beryllium diatomic rBeBe 2.460 2.341 -0.119
PO- phosphorus monoxide anion rOP 1.540 1.658 0.118
IO Iodine monoxide rIO 1.868 2.059 0.191
SiF3 Silicon trifluoride radical rFSi 1.565 1.675 0.110
GeF Germanium monofluoride rFGe 1.745 1.602 -0.144
GeF+ Germanium monofluoride cation rFGe 1.665 1.558 -0.107
ClO Monochlorine monoxide rClO 1.596 1.769 0.173
SCl sulfur monochloride rSCl 1.975 2.098 0.123
CaCl calcium monochloride rClCa 2.437 2.592 0.156
BrO+ Bromine monoxide cation rOBr 1.635 1.781 0.146
BrO Bromine monoxide rOBr 1.718 1.856 0.138
PF+ phosphorus monofluoride cation rFP 1.500 1.612 0.112
GaCl Gallium monochloride rClGa 2.202 1.929 -0.273
FSN Thiazyl fluoride rFS 1.643 1.793 0.150
FSN Thiazyl fluoride rNS 1.448 1.587 0.139
S4 Sulfur tetramer rSS 2.155 2.574 0.419
CaS Calcium sulfide rSCa 2.318 2.473 0.155
GeO Germanium monoxide rOGe 1.625 1.447 -0.177
AlP Aluminum monophosphide rAlP 2.220 1.932 -0.288
SSO Disulfur monoxide rSO 1.456 1.638 0.182
SSO Disulfur monoxide rSS 1.884 2.018 0.134
OPCl Phosphorus oxychloride rPCl 2.059 2.220 0.162
GaBr Gallium monobromide rGaBr 2.352 2.062 -0.290
S2+ sulfur diatomic 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
Na2 Sodium diatomic rNaNa 3.079 2.400 -0.679
K2 Potassium diatomic 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
C5H6 Propellane rCC 1.596 1.713 0.117
C2H3NO Nitrosoethylene rCN 1.439 1.560 0.121
H2COO Dioxymethyl radical rCO 1.272 1.373 0.101
HOSH hydrogen thioperoxide rSO 1.662 1.769 0.107
SFCl Sulfur chloride fluoride rSCl 1.994 2.168 0.174
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
220 molecules.