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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 BLYP/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.034 -0.360
NH3NH3 Ammonia Dimer rCC 1.389 1.038 -0.351
CH3COCl Acetyl Chloride rCCl 1.798 1.917 0.119
CHF2Cl difluorochloromethane rCCl 1.747 1.859 0.112
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.887 0.106
CHCCH2CH3 1-Butyne rCC 1.457 1.566 0.109
CH3CHNOH Acetaldoxime rNO 1.408 1.511 0.103
C3H3NO Isoxazole rNO 1.399 1.524 0.125
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.521 0.100
CH2FCl fluorochloromethane rCCl 1.762 1.863 0.101
CH3OCl methyl hypochlorite rOCl 1.674 1.816 0.142
CH3OCl methyl hypochlorite rCO 1.389 1.493 0.104
CH3NO3 Methyl nitrate rNO 1.402 1.558 0.156
CH3ONO Methyl nitrite rNO 1.398 1.550 0.152
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.555 0.148
CaO Calcium monoxide rOCa 1.822 2.066 0.244
ZnS Zinc sulfide rSZn 2.046 1.920 -0.126
CCl2 dichloromethylene rCCl 1.711 1.825 0.114
CFCl chlorofluoromethylene rCCl 1.714 1.882 0.168
ClNO Nitrosyl chloride rNCl 1.975 2.081 0.106
HNCS Isothiocyanic acid rCN 1.207 1.594 0.388
HNCS Isothiocyanic acid rCS 1.567 1.208 -0.359
CH3SO2NH2 methanesulfonamide rCN 1.207 1.689 0.482
OH- hydroxide anion rOH 0.964 1.084 0.120
HClO4 perchloric acid rOCl 1.641 1.779 0.138
ClFO3 Perchloryl fluoride rFCl 1.598 1.722 0.124
HNO3 Nitric acid rNO 1.406 1.541 0.135
SOCl2 thionyl chloride rSCl 2.076 2.218 0.142
CuCl Copper monochloride rCuCl 2.051 2.325 0.273
O2 Oxygen diatomic rOO 1.208 1.330 0.122
O2+ diatomic oxygen cation rOO 1.116 1.234 0.117
O2- oxygen diatomic anion rOO 1.350 1.457 0.107
HNO2 Nitrous acid rNO 1.442 1.574 0.132
NF3 Nitrogen trifluoride rNF 1.365 1.489 0.125
BrF3 Bromine trifluoride rFBr 1.721 1.826 0.105
FNO3 Fluorine nitrate rNO 1.507 1.665 0.158
BrF5 bromine pentafluoride rFBr 1.689 1.797 0.108
ClF3 Chlorine trifluoride rFCl 1.597 1.746 0.149
HOCl hypochlorous acid rClO 1.691 1.806 0.116
Cl2O Dichlorine monoxide rClO 1.696 1.815 0.119
He2+ helium dimer cation rHeHe 1.081 1.274 0.194
CaBr Calcium monobromide rCaBr 2.594 2.712 0.118
S2Cl2 Disulfur dichloride rSCl 2.057 2.197 0.140
O3 Ozone rOO 1.278 1.401 0.123
OClO Chlorine dioxide rClO 1.470 1.591 0.121
NO- nitric oxide anion rNO 1.258 1.371 0.113
LiK Lithium Potassium rLiK 3.270 3.380 0.110
NaK Sodium Potassium rNaK 3.589 3.479 -0.110
GaP Gallium monophosphide rPGa 2.450 2.291 -0.159
NCl nitrogen monochloride rNCl 1.611 1.734 0.123
ClOOCl Dichlorine dioxide rOCl 1.704 1.905 0.200
Ar2 Argon dimer rArAr 3.758 3.868 0.110
ClNO2 Nitryl chloride rNCl 1.840 2.019 0.179
CuF Copper monofluoride rCuF 1.745 1.600 -0.145
CuH Copper monohydride rCuH 1.463 1.796 0.333
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.155 0.125
N2F2 (Z)-Difluorodiazene rNF 1.384 1.494 0.110
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.302 0.262
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.101 -0.139
F3NO Nitrogen trifluoride oxide rNF 1.431 1.532 0.101
NBr nitrogen monobromide rNBr 1.765 1.867 0.102
CaH Calcium monohydride rCaH 2.003 2.188 0.186
H2O3 Hydrogen trioxide rOO 1.428 1.534 0.106
ClO Monochlorine monoxide rClO 1.596 1.700 0.104
FO2 Dioxygen monofluoride rOO 1.200 1.347 0.147
CaCl calcium monochloride rClCa 2.437 2.634 0.197
CaS Calcium sulfide rSCa 2.318 2.563 0.246
AlP Aluminum monophosphide rAlP 2.220 2.096 -0.124
Na2 Sodium diatomic rNaNa 3.079 2.249 -0.830
Mg2 Magnesium diatomic rMgMg 3.891 3.408 -0.482
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.748 0.145
Al2 Aluminum diatomic rAlAl 2.701 2.495 -0.207
ClS2 Sulfur chloride rSCl 2.071 2.226 0.155
CaC Calcium monocarbide rCCa 2.302 2.489 0.187
ZnCN Zinc monocyanide rCZn 1.950 1.809 -0.141
75 molecules.