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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 HF/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.032 -0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.032 -0.357
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.820 0.335
C2H6O2S Dimethyl sulfone rSO 1.431 1.851 0.420
GaAs Gallium arsenide rGaAs 2.530 2.310 -0.220
CaO Calcium monoxide rOCa 1.822 2.753 0.931
LiOH lithium hydroxide rLiO 1.582 1.432 -0.149
CFCl chlorofluoromethylene rCCl 1.714 1.850 0.136
ClNO Nitrosyl chloride rNCl 1.975 1.862 -0.113
SO2F2 Sulfuryl fluoride rOS 1.405 1.743 0.338
SO2F2 Sulfuryl fluoride rFS 1.530 1.645 0.115
HNCS Isothiocyanic acid rCS 1.567 1.227 -0.340
HNCS Isothiocyanic acid rCN 1.207 1.543 0.336
CH3SO2NH2 methanesulfonamide rCN 1.207 1.754 0.547
OH- hydroxide anion rOH 0.964 1.068 0.104
CCl carbon monochloride rCCl 1.649 1.793 0.143
SO2 Sulfur dioxide rSO 1.432 1.559 0.127
SO3 Sulfur trioxide rSO 1.418 1.599 0.181
LiBr Lithium Bromide rLiBr 2.170 2.046 -0.124
HClO4 perchloric acid rOCl 1.414 2.350 0.936
HClO4 perchloric acid rOCl 1.404 2.254 0.850
HClO4 perchloric acid rOCl 1.641 1.750 0.109
ClFO3 Perchloryl fluoride rClO 1.400 2.358 0.958
NaH sodium hydride rNaH 1.887 1.654 -0.233
NaCl Sodium Chloride rNaCl 2.361 2.220 -0.141
NaBr Sodium Bromide rNaBr 2.502 2.324 -0.178
H2SO4 Sulfuric acid rSO 1.422 1.774 0.352
H2SO4 Sulfuric acid rSO 1.574 1.694 0.120
NaF sodium fluoride rNaF 1.926 1.753 -0.173
KH Potassium hydride rKH 2.243 2.081 -0.162
SOCl2 thionyl chloride rSO 1.443 1.566 0.123
Cl2+ chlorine diatomic cation rClCl 1.892 2.013 0.121
MgF2 Magnesium fluoride rFMg 1.770 1.665 -0.105
F2SO Thionyl Fluoride rOS 1.413 1.659 0.247
GaF3 Gallium trifluoride rFGa 1.725 1.595 -0.130
SF4 Sulfur tetrafluoride rSF 1.545 1.675 0.130
LiF lithium fluoride rLiF 1.564 1.407 -0.157
FNO Nitrosyl fluoride rNF 1.512 1.382 -0.130
ClF3 Chlorine trifluoride rFCl 1.597 1.796 0.199
SO2Cl2 Sulfuryl chloride rSO 1.443 1.646 0.203
CaBr Calcium monobromide rCaBr 2.594 2.714 0.120
S2Cl2 Disulfur dichloride rSS 1.931 2.052 0.121
Cl3PO Phosphoryl chloride rPCl 1.989 2.108 0.119
PCl5 Phosphorus pentachloride rPCl 2.020 2.127 0.107
OClO Chlorine dioxide rClO 1.470 1.783 0.313
NO Nitric oxide rNO 1.154 1.306 0.152
N2O4 Dinitrogen tetroxide rNN 1.782 1.623 -0.159
N2O3 Dinitrogen trioxide rNN 1.864 1.604 -0.260
GaO Gallium monoxide rOGa 1.743 1.494 -0.249
LiK Lithium Potassium rLiK 3.270 3.133 -0.137
NaK Sodium Potassium rNaK 3.589 2.849 -0.740
ScO Scandium monoxide rOSc 1.668 1.861 0.193
FO Oxygen monofluoride rFO 1.354 2.030 0.676
GaP Gallium monophosphide rPGa 2.110 1.730 -0.380
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
Ne2+ Neon dimer cation rNeNe 1.765 1.557 -0.208
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
NCl nitrogen monochloride rNCl 1.611 1.802 0.191
Na2Cl2 Disodium dichloride rNaCl 2.584 2.343 -0.241
NaLi lithium sodium rLiNa 2.889 2.496 -0.393
LiS Lithium monosulfide rLiS 2.150 2.010 -0.139
Ar2 Argon dimer rArAr 3.758 4.422 0.664
BrNO Nitrosyl bromide rNBr 2.140 1.946 -0.194
GaCl3 Gallium trichloride rClGa 2.180 2.038 -0.142
F3PO Phosphoryl fluoride rPO 1.436 1.556 0.120
GaH Gallium monohydride rGaH 1.663 1.221 -0.442
GeH germylidene rGeH 1.588 1.457 -0.131
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.844 0.435
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.671 0.132
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.212 0.182
CaF Calcium monofluoride rFCa 1.967 3.986 2.019
SO+ sulfur monoxide cation rOS 1.424 1.983 0.559
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.237 0.197
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.055 -0.185
F3NO Nitrogen trifluoride oxide rNO 1.158 1.337 0.179
GaF Gallium monofluoride rFGa 1.774 1.444 -0.330
NBr nitrogen monobromide rNBr 1.765 1.898 0.133
MgH+ magnesium monohydride cation rMgH 1.652 1.507 -0.145
Be2 Beryllium diatomic rBeBe 2.460 3.530 1.070
GeF+ Germanium monofluoride cation rFGe 1.665 1.557 -0.109
GeF Germanium monofluoride rFGe 1.745 1.640 -0.106
ClO Monochlorine monoxide rClO 1.596 1.774 0.178
CaCl calcium monochloride rClCa 2.437 2.583 0.146
BrO Bromine monoxide rOBr 1.718 1.850 0.133
FSN Thiazyl fluoride rNS 1.448 1.611 0.163
CaS Calcium sulfide rSCa 2.318 2.557 0.240
AlP Aluminum monophosphide rAlP 2.220 1.910 -0.310
AlP Aluminum monophosphide rAlP 2.260 2.104 -0.156
SSO Disulfur monoxide rSO 1.456 1.570 0.114
As2 Arsenic diatomic rAsAs 2.103 1.979 -0.124
GeH2 germylene rGeH 1.588 1.462 -0.127
Na2 Sodium diatomic rNaNa 3.079 2.359 -0.720
K2 Potassium dimer rKK 3.905 3.464 -0.442
AsN Arsenic mononitride rNAs 1.618 1.513 -0.105
Mg2 Magnesium diatomic rMgMg 3.891 2.866 -1.024
ClOF3 Chlorine trifluoride oxide rOCl 1.405 2.728 1.323
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.800 0.197
CaC Calcium monocarbide rCCa 2.302 2.515 0.213
NaS Sodium sulfide rNaS 2.489 2.231 -0.258
99 molecules.