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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 LSDA/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH2FCl fluorochloromethane rCCl 1.762 1.878 0.116
CH3OCl methyl hypochlorite rOCl 1.674 1.807 0.133
CHFClBr fluorochlorobromomethane rCCl 1.745 1.889 0.144
CH3NO3 Methyl nitrate rNO 1.402 1.542 0.140
CH3ONO Methyl nitrite rNO 1.398 1.504 0.106
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.539 0.132
GaAs Gallium arsenide rGaAs 2.530 2.019 -0.511
CaO Calcium monoxide rOCa 1.822 2.110 0.288
MgO magnesium oxide rMgO 1.749 1.645 -0.104
LiOH lithium hydroxide rLiO 1.582 1.451 -0.131
GeH3CH3 methyl germane rGeH 1.529 1.389 -0.140
GeH3CH3 methyl germane rCGe 1.945 1.822 -0.123
CCl2 dichloromethylene rCCl 1.711 1.842 0.131
CFCl chlorofluoromethylene rCCl 1.714 1.903 0.189
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.818 0.114
SF6 Sulfur Hexafluoride rSF 1.561 1.731 0.170
ClNO Nitrosyl chloride rNO 1.139 1.247 0.108
SO2F2 Sulfuryl fluoride rFS 1.530 1.764 0.234
SO2F2 Sulfuryl fluoride rOS 1.405 1.599 0.194
CH3SO2NH2 methanesulfonamide rCN 1.207 1.988 0.781
OH- hydroxide anion rOH 0.964 1.104 0.140
CCl carbon monochloride rCCl 1.649 1.800 0.151
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.580 0.198
SeO2 Selenium dioxide rSeO 1.607 1.732 0.125
SO2 Sulfur dioxide rSO 1.432 1.618 0.186
SO3 Sulfur trioxide rSO 1.418 1.626 0.208
LiBr Lithium Bromide rLiBr 2.170 2.041 -0.129
HClO4 perchloric acid rOCl 1.641 2.074 0.433
HClO4 perchloric acid rOCl 1.404 1.766 0.362
HClO4 perchloric acid rOCl 1.414 1.759 0.345
ClFO3 Perchloryl fluoride rClO 1.400 1.762 0.362
ClFO3 Perchloryl fluoride rFCl 1.598 1.960 0.362
NaH sodium hydride rNaH 1.887 1.661 -0.225
HCl+ hydrogen chloride cation rHCl 1.315 1.436 0.122
NaCl Sodium Chloride rNaCl 2.361 2.185 -0.176
NaBr Sodium Bromide rNaBr 2.502 2.284 -0.218
PF5 Phosphorus pentafluoride rPF 1.534 1.677 0.143
H2SO4 Sulfuric acid rSO 1.574 1.847 0.273
H2SO4 Sulfuric acid rSO 1.422 1.603 0.181
NaF sodium fluoride rNaF 1.926 1.750 -0.176
KH Potassium hydride rKH 2.243 2.094 -0.148
HNO3 Nitric acid rNO 1.406 1.514 0.108
SOCl2 thionyl chloride rSCl 2.076 2.250 0.174
SOCl2 thionyl chloride rSO 1.443 1.571 0.128
O2+ diatomic oxygen cation rOO 1.116 1.258 0.141
Cl2+ chlorine diatomic cation rClCl 1.892 2.081 0.189
Cl2 Chlorine diatomic rClCl 1.988 2.105 0.117
HNO2 Nitrous acid rNO 1.169 1.269 0.100
HN3 hydrogen azide rNH 0.975 1.082 0.107
F2SO Thionyl Fluoride rOS 1.413 1.587 0.175
F2SO Thionyl Fluoride rFS 1.585 1.755 0.170
GaF3 Gallium trifluoride rFGa 1.725 1.596 -0.129
PF3 Phosphorus trifluoride rFP 1.561 1.670 0.109
SF4 Sulfur tetrafluoride rSF 1.545 1.743 0.198
BrF3 Bromine trifluoride rFBr 1.721 1.920 0.199
BrF3 Bromine trifluoride rFBr 1.810 1.917 0.107
LiF lithium fluoride rLiF 1.564 1.441 -0.123
FNO Nitrosyl fluoride rNO 1.136 1.270 0.134
FNO3 Fluorine nitrate rNO 1.507 1.621 0.114
FNO3 Fluorine nitrate rNO 1.184 1.293 0.109
BrF5 bromine pentafluoride rFBr 1.689 1.931 0.242
BrF5 bromine pentafluoride rFBr 1.774 1.915 0.141
ClF Chlorine monofluoride rFCl 1.628 1.736 0.108
ClF3 Chlorine trifluoride rFCl 1.597 1.877 0.281
ClF3 Chlorine trifluoride rFCl 1.697 1.856 0.159
HOCl hypochlorous acid rClO 1.691 1.797 0.106
Cl2O Dichlorine monoxide rClO 1.696 1.802 0.106
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.295 0.219
SO2Cl2 Sulfuryl chloride rSO 1.443 1.597 0.154
He2+ helium dimer cation rHeHe 1.081 1.270 0.189
FNO2 Nitryl fluoride rNO 1.180 1.297 0.117
N2O Nitrous oxide rNN 1.128 1.229 0.101
S2Cl2 Disulfur dichloride rSCl 2.057 2.170 0.113
Cl3PO Phosphoryl chloride rPCl 1.989 2.156 0.167
PCl5 Phosphorus pentachloride rPCl 2.020 2.154 0.134
OClO Chlorine dioxide rClO 1.470 1.779 0.309
NO+ nitric oxide cation rNO 1.066 1.208 0.142
NO2 Nitrogen dioxide rNO 1.193 1.301 0.107
N2O4 Dinitrogen tetroxide rNN 1.782 1.887 0.105
N2O3 Dinitrogen trioxide rNO 1.142 1.248 0.106
GaO Gallium monoxide rOGa 1.743 1.376 -0.367
LiK Lithium Potassium rLiK 3.270 3.072 -0.198
MgS magnesium sulfide rMgS 2.143 1.977 -0.165
NO3 Nitrogen trioxide rNO 1.238 1.347 0.109
NaK Sodium Potassium rNaK 3.589 2.799 -0.790
ScO Scandium monoxide rOSc 1.668 1.854 0.186
GaP Gallium monophosphide rPGa 2.450 1.846 -0.604
GaP Gallium monophosphide rPGa 2.110 1.749 -0.361
SiP Silicon monophosphide rSiP 2.078 1.905 -0.173
LiO lithium oxide rLiO 1.688 1.447 -0.241
PO2 Phosphorus dioxide rPO 1.467 1.599 0.132
Ne2 Neon dimer rNeNe 3.100 2.927 -0.173
Ne2+ Neon dimer cation rNeNe 1.765 1.639 -0.126
NCl nitrogen monochloride rNCl 1.611 1.780 0.170
Na2Cl2 Disodium dichloride rNaCl 2.584 2.302 -0.282
ClOOCl Dichlorine dioxide rOCl 1.704 1.901 0.196
NaLi lithium sodium rLiNa 2.889 2.425 -0.464
LiS Lithium monosulfide rLiS 2.150 2.014 -0.135
Ar2 Argon dimer rArAr 3.758 3.492 -0.266
BrNO Nitrosyl bromide rNO 1.146 1.255 0.109
ClNO2 Nitryl chloride rNCl 1.840 1.983 0.143
GaCl3 Gallium trichloride rClGa 2.180 2.008 -0.173
F3PO Phosphoryl fluoride rFP 1.524 1.667 0.143
F3PO Phosphoryl fluoride rPO 1.436 1.546 0.110
CuF Copper monofluoride rCuF 1.745 1.513 -0.232
CuH Copper monohydride rCuH 1.463 1.272 -0.190
GaH Gallium monohydride rGaH 1.663 1.349 -0.314
GeH germylidene rGeH 1.588 1.403 -0.185
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.756 0.217
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.603 0.194
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.749 0.153
NH+ imidogen cation rNH 1.070 1.186 0.116
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.309 0.278
SF5Cl sulfur chloropentafluoride rFS 1.576 1.723 0.147
N2F2 (Z)-Difluorodiazene rNN 1.214 1.362 0.148
SF2 sulfur difluoride rSF 1.587 1.690 0.102
CaF Calcium monofluoride rFCa 1.967 2.173 0.206
SO+ sulfur monoxide cation rOS 1.424 1.558 0.134
SO Sulfur monoxide rSO 1.481 1.603 0.122
SO Sulfur monoxide rOS 1.500 1.608 0.108
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.235 0.195
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.053 -0.187
F3NO Nitrogen trifluoride oxide rNO 1.158 1.285 0.127
GaF Gallium monofluoride rFGa 1.774 1.417 -0.357
NBr nitrogen monobromide rNBr 1.765 1.865 0.100
MgH+ magnesium monohydride cation rMgH 1.652 1.548 -0.104
Be2 Beryllium diatomic rBeBe 2.460 2.302 -0.158
PO- phosphorus monoxide anion rOP 1.540 1.642 0.102
GeF+ Germanium monofluoride cation rFGe 1.665 1.533 -0.132
ClO Monochlorine monoxide rClO 1.596 1.746 0.150
SCl sulfur monochloride rSCl 1.975 2.076 0.100
FO2 Dioxygen monofluoride rFO 1.649 1.769 0.120
FO2 Dioxygen monofluoride rOO 1.200 1.301 0.101
CaCl calcium monochloride rClCa 2.437 2.563 0.126
BrO Bromine monoxide rOBr 1.718 1.835 0.117
FSN Thiazyl fluoride rNS 1.448 1.575 0.127
FSN Thiazyl fluoride rFS 1.643 1.764 0.121
CaS Calcium sulfide rSCa 2.318 2.447 0.129
AlP Aluminum monophosphide rAlP 2.220 1.918 -0.302
AlP Aluminum monophosphide rAlP 2.260 2.067 -0.193
SSO Disulfur monoxide rSO 1.456 1.620 0.164
SSO Disulfur monoxide rSS 1.884 2.001 0.117
As2 Arsenic diatomic rAsAs 2.103 1.980 -0.123
S2N2 Disulfur dinitride rNS 1.642 1.774 0.132
Na2 Sodium diatomic rNaNa 3.079 2.374 -0.705
K2 Potassium dimer rKK 3.905 3.405 -0.500
Mg2 Magnesium diatomic rMgMg 3.891 2.643 -1.247
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.751 0.346
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.936 0.333
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.897 0.184
Al2 Aluminum diatomic rAlAl 2.701 2.382 -0.319
ClS2 Sulfur chloride rSCl 2.071 2.217 0.146
ONNO NO dimer rNN 2.236 1.832 -0.404
ZnCN Zinc monocyanide rCZn 1.950 1.403 -0.546
ZnCN Zinc monocyanide rCN 1.142 1.267 0.126
NaS Sodium sulfide rNaS 2.489 2.212 -0.277
156 molecules.