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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 B3LYP/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.061 -0.333
NH3NH3 Ammonia Dimer rCC 1.389 1.062 -0.327
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.946 0.147
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.624 0.139
C2H6O2S Dimethyl sulfone rCS 1.777 1.992 0.215
C2H6O2S Dimethyl sulfone rSO 1.431 1.631 0.200
CCl2O Phosgene rCCl 1.737 1.845 0.108
CHF2Cl difluorochloromethane rCCl 1.747 1.923 0.176
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.868 0.103
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.877 0.113
CF2Cl2 difluorodichloromethane rCCl 1.744 1.903 0.159
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.939 0.187
C2F6 hexafluoroethane rCC 1.560 1.705 0.145
C3F8 perfluoropropane rCC 1.546 1.677 0.131
ClCOClCO Oxalyl chloride rCCl 1.744 1.861 0.117
CHCCH2CH3 1-Butyne rCC 1.457 1.564 0.107
N2H4 Hydrazine rNN 1.446 1.550 0.104
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.520 0.125
CH3CF3 Ethane, 1,1,1-trifluoro- rCC 1.494 1.595 0.101
ClCN chlorocyanogen rCCl 1.629 1.730 0.101
CH3CH(CH3)ONO Isopropyl nitrite rNO 1.170 1.272 0.102
CH2FCl fluorochloromethane rCCl 1.762 1.886 0.124
CH3OCl methyl hypochlorite rOCl 1.674 1.816 0.142
CHFClBr fluorochlorobromomethane rCCl 1.745 1.899 0.154
CH3NO3 Methyl nitrate rNO 1.402 1.538 0.136
CH3NO3 Methyl nitrate rNO 1.205 1.308 0.103
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.534 0.127
GaAs Gallium arsenide rGaAs 2.530 2.055 -0.475
CaO Calcium monoxide rOCa 1.822 2.142 0.320
KOH Potassium hydroxide rOH 0.912 1.018 0.106
LiOH lithium hydroxide rLiO 1.582 1.454 -0.128
ZnS Zinc sulfide rSZn 2.046 1.891 -0.156
GeH3CH3 methyl germane rGeH 1.529 1.402 -0.127
CCl2 dichloromethylene rCCl 1.711 1.852 0.141
CFCl chlorofluoromethylene rCCl 1.714 1.914 0.200
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.833 0.128
SF6 Sulfur Hexafluoride rSF 1.561 1.735 0.175
HOCO+ Hydrocarboxyl cation rCO 1.209 1.310 0.102
ClNO Nitrosyl chloride rNO 1.139 1.244 0.105
SO2F2 Sulfuryl fluoride rFS 1.530 1.767 0.237
SO2F2 Sulfuryl fluoride rOS 1.405 1.615 0.210
HNCS Isothiocyanic acid rCN 1.207 1.568 0.362
HNCS Isothiocyanic acid rCS 1.567 1.262 -0.305
CH3SO2NH2 methanesulfonamide rCN 1.207 1.985 0.778
OH- hydroxide anion rOH 0.964 1.118 0.154
CCl carbon monochloride rCCl 1.649 1.816 0.167
C2H6N2O2 Dimethylnitroamine rNN 1.382 1.600 0.218
SeO2 Selenium dioxide rSeO 1.607 1.734 0.127
SO2 Sulfur dioxide rSO 1.432 1.619 0.186
SO3 Sulfur trioxide rSO 1.418 1.637 0.220
LiBr Lithium Bromide rLiBr 2.170 2.049 -0.121
C2Cl2 dichloroacetylene rCCl 1.612 1.722 0.110
HClO4 perchloric acid rOCl 1.641 2.096 0.455
HClO4 perchloric acid rOCl 1.404 1.811 0.407
HClO4 perchloric acid rOCl 1.414 1.808 0.394
ClFO3 Perchloryl fluoride rClO 1.400 1.806 0.406
ClFO3 Perchloryl fluoride rFCl 1.598 1.990 0.392
NaH sodium hydride rNaH 1.887 1.672 -0.214
HCl+ hydrogen chloride cation rHCl 1.315 1.430 0.115
NaCl Sodium Chloride rNaCl 2.361 2.213 -0.148
NaBr Sodium Bromide rNaBr 2.502 2.313 -0.189
PF5 Phosphorus pentafluoride rPF 1.534 1.675 0.141
PF5 Phosphorus pentafluoride rFP 1.577 1.680 0.103
H2SO4 Sulfuric acid rSO 1.574 1.849 0.275
H2SO4 Sulfuric acid rSO 1.422 1.620 0.198
NaF sodium fluoride rNaF 1.926 1.765 -0.161
KH Potassium hydride rKH 2.243 2.110 -0.133
HNO3 Nitric acid rNO 1.406 1.515 0.109
HNO3 Nitric acid rNO 1.199 1.304 0.105
HNO3 Nitric acid rNO 1.211 1.314 0.103
SOCl2 thionyl chloride rSCl 2.076 2.267 0.191
SOCl2 thionyl chloride rSO 1.443 1.569 0.126
PCl3 Phosphorus trichloride rPCl 2.043 2.150 0.107
CuCl Copper monochloride rCuCl 2.051 1.921 -0.130
O2+ diatomic oxygen cation rOO 1.116 1.247 0.131
Cl2+ chlorine diatomic cation rClCl 1.892 2.088 0.197
Cl2 Chlorine diatomic rClCl 1.988 2.121 0.133
HNO2 Nitrous acid rNO 1.169 1.272 0.103
HN3 hydrogen azide rNH 0.975 1.085 0.110
F2SO Thionyl Fluoride rOS 1.413 1.592 0.179
F2SO Thionyl Fluoride rFS 1.585 1.756 0.171
GaF3 Gallium trifluoride rFGa 1.725 1.603 -0.122
PF3 Phosphorus trifluoride rFP 1.561 1.671 0.110
SF4 Sulfur tetrafluoride rSF 1.545 1.747 0.202
SF4 Sulfur tetrafluoride rSF 1.646 1.747 0.101
BrF3 Bromine trifluoride rFBr 1.721 1.924 0.203
BrF3 Bromine trifluoride rFBr 1.810 1.925 0.115
LiF lithium fluoride rLiF 1.564 1.439 -0.125
FNO Nitrosyl fluoride rNO 1.136 1.271 0.135
FNO3 Fluorine nitrate rNO 1.184 1.300 0.116
ClF Chlorine monofluoride rFCl 1.628 1.742 0.113
ClF3 Chlorine trifluoride rFCl 1.597 1.883 0.286
ClF3 Chlorine trifluoride rFCl 1.697 1.865 0.169
HOCl hypochlorous acid rClO 1.691 1.806 0.115
Cl2O Dichlorine monoxide rClO 1.696 1.811 0.115
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.311 0.235
SO2Cl2 Sulfuryl chloride rSO 1.443 1.607 0.164
He2+ helium dimer cation rHeHe 1.081 1.261 0.180
FNO2 Nitryl fluoride rNO 1.180 1.305 0.125
CaBr Calcium monobromide rCaBr 2.594 2.716 0.123
S2Cl2 Disulfur dichloride rSS 1.931 2.042 0.111
S2Cl2 Disulfur dichloride rSCl 2.057 2.166 0.109
Cl3PO Phosphoryl chloride rPCl 1.989 2.176 0.187
PCl5 Phosphorus pentachloride rPCl 2.020 2.176 0.156
OClO Chlorine dioxide rClO 1.470 1.802 0.332
NO+ nitric oxide cation rNO 1.066 1.196 0.130
NO2 Nitrogen dioxide rNO 1.193 1.303 0.110
N2O4 Dinitrogen tetroxide rNN 1.782 1.887 0.105
N2O4 Dinitrogen tetroxide rNO 1.190 1.295 0.105
N2O3 Dinitrogen trioxide rNO 1.142 3.615 2.473
N2O3 Dinitrogen trioxide rNO 1.202 2.594 1.392
N2O3 Dinitrogen trioxide rNO 1.217 1.862 0.645
N2O3 Dinitrogen trioxide rNN 1.864 1.245 -0.619
SCl2 Sulfur dichloride rSCl 2.013 2.126 0.113
GaO Gallium monoxide rOGa 1.743 1.397 -0.346
LiK Lithium Potassium rLiK 3.270 3.116 -0.154
MgS magnesium sulfide rMgS 2.143 1.999 -0.144
NaK Sodium Potassium rNaK 3.589 2.836 -0.753
ScO Scandium monoxide rOSc 1.668 1.869 0.201
GaP Gallium monophosphide rPGa 2.450 2.002 -0.448
GaP Gallium monophosphide rPGa 2.110 1.770 -0.340
Ne2+ Neon dimer cation rNeNe 1.765 1.644 -0.121
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
NCl nitrogen monochloride rNCl 1.611 1.799 0.189
Na2Cl2 Disodium dichloride rNaCl 2.584 2.337 -0.247
ClOOCl Dichlorine dioxide rOCl 1.704 1.869 0.165
NaLi lithium sodium rLiNa 2.889 2.451 -0.438
LiS Lithium monosulfide rLiS 2.150 2.020 -0.130
Ar2 Argon dimer rArAr 3.758 3.868 0.110
BrNO Nitrosyl bromide rNO 1.146 1.255 0.109
ClNO2 Nitryl chloride rNCl 1.840 1.987 0.147
GaCl3 Gallium trichloride rClGa 2.180 2.030 -0.150
F3PO Phosphoryl fluoride rFP 1.524 1.670 0.146
F3PO Phosphoryl fluoride rPO 1.436 1.552 0.116
CuF Copper monofluoride rCuF 1.745 1.531 -0.214
GaH Gallium monohydride rGaH 1.663 1.336 -0.327
GeH germylidene rGeH 1.588 1.397 -0.191
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.763 0.224
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.613 0.204
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.756 0.160
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.316 0.286
SF5Cl sulfur chloropentafluoride rFS 1.576 1.733 0.157
N2F2 (Z)-Difluorodiazene rNN 1.214 1.352 0.138
SO+ sulfur monoxide cation rOS 1.424 1.547 0.123
SO Sulfur monoxide rSO 1.481 1.598 0.117
SO Sulfur monoxide rOS 1.500 1.602 0.102
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.070 -0.170
F3NO Nitrogen trifluoride oxide rNO 1.158 1.296 0.138
GaF Gallium monofluoride rFGa 1.774 1.428 -0.346
NBr nitrogen monobromide rNBr 1.765 1.884 0.119
MgH+ magnesium monohydride cation rMgH 1.652 1.542 -0.110
B2 Boron diatomic rBB 1.590 1.410 -0.180
C2H4O4 Formic acid dimer rCO 1.217 1.317 0.100
GeF Germanium monofluoride rFGe 1.745 1.599 -0.146
GeF+ Germanium monofluoride cation rFGe 1.665 1.552 -0.114
ClO Monochlorine monoxide rClO 1.596 1.764 0.168
SCl sulfur monochloride rSCl 1.975 2.097 0.122
BrO Bromine monoxide rOBr 1.718 1.851 0.133
GaCl Gallium monochloride rClGa 2.202 1.891 -0.310
FSN Thiazyl fluoride rNS 1.448 1.585 0.137
FSN Thiazyl fluoride rFS 1.643 1.750 0.107
CaS Calcium sulfide rSCa 2.318 2.471 0.153
AlP Aluminum monophosphide rAlP 2.220 1.929 -0.291
AlP Aluminum monophosphide rAlP 2.260 2.088 -0.172
SSO Disulfur monoxide rSO 1.456 1.625 0.169
SSO Disulfur monoxide rSS 1.884 2.004 0.120
OPCl Phosphorus oxychloride rPCl 2.059 2.207 0.149
As2 Arsenic diatomic rAsAs 2.103 1.997 -0.105
GeH2 germylene rGeH 1.588 1.426 -0.163
S2N2 Disulfur dinitride rNS 1.642 1.776 0.134
Na2 Sodium diatomic rNaNa 3.079 2.388 -0.691
K2 Potassium dimer rKK 3.905 3.474 -0.431
Mg2 Magnesium diatomic rMgMg 3.891 2.725 -1.165
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.779 0.374
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.937 0.334
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.904 0.191
Al2 Aluminum diatomic rAlAl 2.701 2.395 -0.306
CaC Calcium monocarbide rCCa 2.302 2.528 0.227
ZnCN Zinc monocyanide rCZn 1.950 1.543 -0.407
NaS Sodium sulfide rNaS 2.489 2.236 -0.253
181 molecules.