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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/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.666 -1.317
K2 Potassium dimer rKK 3.905 2.909 -0.997
Na2 Sodium diatomic rNaNa 3.079 2.177 -0.902
VO Vanadium monoxide rVO 1.589 0.759 -0.830
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
Mg2 Magnesium diatomic rMgMg 3.891 3.186 -0.705
Mg2 Magnesium diatomic rMgMg 3.891 3.186 -0.704
NaK Sodium Potassium rNaK 3.589 2.885 -0.704
C3H6O 2-Propen-1-ol rOH 0.960 1.489 0.529
Ar2 Argon dimer rArAr 3.758 3.253 -0.505
Be2 Beryllium diatomic rBeBe 2.460 2.005 -0.455
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.531 0.440
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCH 1.089 1.517 0.428
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
C4H6O2 2,3-Butanedione rCH 1.114 1.535 0.421
C4H6O2 2,3-Butanedione rCH 1.114 1.534 0.420
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.104 -0.418
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
C4H6O2 2,3-Butanedione rCH 1.114 1.523 0.409
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.520 0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.105 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.488 0.377
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
ONNO NO dimer rNN 2.236 1.890 -0.346
NH3NH3 Ammonia Dimer rCC 1.389 1.043 -0.346
NH3NH3 Ammonia Dimer rCC 1.389 1.043 -0.346
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.431 0.344
C4H8O2 1,3-Dioxane rCH 1.095 1.428 0.333
C3H3NO Oxazole rCH 1.075 1.406 0.331
Al2 Aluminum diatomic rAlAl 2.701 3.029 0.328
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
C4H8O2 Ethyl acetate rCO 1.203 1.493 0.290
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.512 -0.284
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.513 -0.283
Al2 Aluminum diatomic rAlAl 2.701 2.438 -0.263
Al2 Aluminum diatomic rAlAl 2.701 2.438 -0.263
CuCl Copper monochloride rCuCl 2.051 2.262 0.211
Si2 Silicon diatomic rSiSi 2.246 2.036 -0.210
B2 Boron diatomic rBB 1.590 1.381 -0.209
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.243 0.203
CuF Copper monofluoride rCuF 1.745 1.564 -0.181
ZnS Zinc sulfide rSZn 2.046 1.871 -0.176
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.066 -0.174
He2+ helium dimer cation rHeHe 1.081 1.254 0.173
CaH Calcium monohydride rHCa 2.003 2.169 0.167
CaH Calcium monohydride rHCa 2.003 2.169 0.167
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
CH3CH2O Ethoxy radical rCC 1.521 1.376 -0.145
CaCl calcium monochloride rClCa 2.437 2.579 0.142
CuO Copper Monoxide rCuO 1.724 1.588 -0.137
C5H8O Cyclopentanone rCH 1.095 1.226 0.131
NaF sodium fluoride rNaF 1.926 1.803 -0.123
NaF sodium fluoride rNaF 1.926 1.803 -0.123
NaBr Sodium Bromide rNaBr 2.502 2.381 -0.121
NaOH sodium hydroxide rNaO 1.950 1.830 -0.120
FO2 Dioxygen monofluoride rOO 1.200 1.313 0.113
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.527 0.113
CO Carbon monoxide rCO 1.128 1.240 0.112
AlN Aluminum nitride rNAl 1.786 1.679 -0.107
SiP Silicon monophosphide rSiP 2.078 1.972 -0.106
SiP Silicon monophosphide rSiP 2.078 1.972 -0.106
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.825 -0.105
CuH Copper monohydride rHCu 1.463 1.362 -0.100
CuH Copper monohydride rHCu 1.463 1.362 -0.100
O2 Oxygen diatomic rOO 1.208 1.306 0.099
OH- hydroxide anion rOH 0.964 1.061 0.097
CH3NO3 Methyl nitrate rNO 1.402 1.499 0.097
CH3ONO Methyl nitrite rNO 1.398 1.495 0.097
O2 Oxygen diatomic rOO 1.208 1.302 0.094
O2 Oxygen diatomic rOO 1.208 1.302 0.094
C12H8 biphenylene rCC 1.524 1.431 -0.093
Na2Cl2 Disodium dichloride rNaCl 2.584 2.491 -0.093
O2+ diatomic oxygen cation rOO 1.116 1.206 0.090
C3H3NO Oxazole rCN 1.395 1.306 -0.090
O2+ diatomic oxygen cation rOO 1.116 1.206 0.089
FO2 Dioxygen monofluoride rFO 1.649 1.561 -0.088
O3 Ozone rOO 1.278 1.366 0.088
FNO3 Fluorine nitrate rNO 1.507 1.595 0.088
NO- nitric oxide anion rNO 1.258 1.341 0.083
NO- nitric oxide anion rNO 1.258 1.341 0.083
NF3 Nitrogen trifluoride rNF 1.365 1.448 0.083
ClNO2 Nitryl chloride rNCl 1.840 1.922 0.082
C12H8 biphenylene rCC 1.432 1.513 0.081
TiCl Titanium Monochloride rClTi 2.265 2.183 -0.081
C2 Carbon diatomic rCC 1.243 1.323 0.080
C2 Carbon diatomic rCC 1.243 1.323 0.080
F2+ flourine diatomic cation rFF 1.322 1.401 0.079
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.077
ClF3 Chlorine trifluoride rFCl 1.597 1.674 0.077
CH3OCl methyl hypochlorite rOCl 1.674 1.751 0.077
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
HNO2 Nitrous acid rNO 1.442 1.517 0.075
KF Potassium Fluoride rKF 2.171 2.097 -0.075
HO2 Hydroperoxy radical rOO 1.331 1.405 0.074
GaCl3 Gallium trichloride rClGa 2.180 2.106 -0.074
HNO3 Nitric acid rNO 1.406 1.480 0.074
OH+ hydoxyl cation rHO 1.029 1.100 0.071
OH+ hydoxyl cation rHO 1.029 1.100 0.071
O2- oxygen diatomic anion rOO 1.350 1.421 0.071
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.510 -0.070
HF+ hydrogen fluoride cation rHF 1.014 1.084 0.070
C6H5NH2 aniline rCN 1.431 1.362 -0.069
CH3CHNOH Acetaldoxime rCC 1.550 1.481 -0.069
C3H3NO Isoxazole rNO 1.399 1.467 0.068
OClO Chlorine dioxide rClO 1.470 1.537 0.068
OClO Chlorine dioxide rClO 1.470 1.537 0.068
MgF2 Magnesium fluoride rFMg 1.770 1.703 -0.067
BHCl2 Borane, dichloro- rBH 1.130 1.197 0.067
C4F6 perfluorobutadiene rCC 1.488 1.421 -0.067
HOCH2COOH Hydroxyacetic acid rHO 0.956 1.022 0.066
NCl nitrogen monochloride rNCl 1.611 1.677 0.066
Li2 Lithium diatomic rLiLi 2.673 2.738 0.065
Li2 Lithium diatomic rLiLi 2.673 2.738 0.065
NF nitrogen fluoride rNF 1.317 1.382 0.065
NF nitrogen fluoride rNF 1.317 1.382 0.065
C4H5NO Isoxazole, 5-methyl- rNO 1.403 1.468 0.065
HN3 hydrogen azide rNH 0.975 1.039 0.064
N2F2 (Z)-Difluorodiazene rNF 1.384 1.448 0.064
CH2O2 Dioxirane rCO 1.388 1.451 0.063
H2O3 Hydrogen trioxide rOO 1.428 1.490 0.062
C4H5NO 3-Methylisoxazole rNO 1.403 1.465 0.062
BrNO Nitrosyl bromide rNBr 2.140 2.078 -0.062
C4F6 perfluorobutadiene rCC 1.488 1.427 -0.061
CH2 Methylene rCH 1.085 1.146 0.061
CH2 Methylene rCH 1.085 1.146 0.061
CH2 Methylene rCH 1.085 1.146 0.061
CH2 Methylene rCH 1.085 1.146 0.061
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.482 0.061
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.482 0.061
CH3OCl methyl hypochlorite rCO 1.389 1.450 0.061
ScF Scandium monofluoride rFSc 1.788 1.727 -0.061
F2O Difluorine monoxide rFO 1.405 1.466 0.061
CCl2 dichloromethylene rCCl 1.711 1.772 0.060
FO Oxygen monofluoride rFO 1.354 1.414 0.060
FO Oxygen monofluoride rFO 1.354 1.414 0.060
H2O2 Hydrogen peroxide rOH 0.950 1.010 0.060
H2O2 Hydrogen peroxide rOH 0.950 1.010 0.060
HCO Formyl radical rCH 1.080 1.138 0.058
HCO Formyl radical rCH 1.080 1.138 0.058
HPO HPO rPH 1.433 1.491 0.058
Cl2O Dichlorine monoxide rClO 1.696 1.754 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.058
NH Imidogen rHN 1.034 1.092 0.058
NH Imidogen rHN 1.034 1.092 0.058
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.414 -0.058
HF Hydrogen fluoride rHF 0.917 0.974 0.058
HF Hydrogen fluoride rHF 0.917 0.974 0.058
OH Hydroxyl radical rOH 0.970 1.027 0.057
OH Hydroxyl radical rOH 0.970 1.027 0.057
HOF Hypofluorous acid rOH 0.960 1.017 0.057
DO Hydroxyl-d rDO 0.970 1.027 0.057
DF Hydrofluoric acid-d rDF 0.917 0.974 0.057
NF nitrogen fluoride rNF 1.317 1.374 0.057
C2H4O Ethylene oxide rCO 1.425 1.481 0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
ZnH2 Zinc hydride rHZn 1.535 1.479 -0.056
NH Imidogen rNH 1.036 1.092 0.056
NH Imidogen rNH 1.036 1.092 0.056
C5H10 2-Pentene, (E)- rCC 1.576 1.521 -0.055
SO Sulfur monoxide rSO 1.481 1.536 0.055
SO Sulfur monoxide rSO 1.481 1.536 0.055
SO Sulfur monoxide rSO 1.481 1.536 0.055
SO Sulfur monoxide rSO 1.481 1.536 0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
B2 Boron diatomic rBB 1.590 1.535 -0.055
HO2 Hydroperoxy radical rOO 1.331 1.385 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
SO Sulfur monoxide rSO 1.481 1.535 0.054
KBr Potassium Bromide rKBr 2.821 2.767 -0.054
NO2 Nitrogen dioxide rNO 1.193 1.247 0.054
C2F6 hexafluoroethane rCC 1.560 1.506 -0.054
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.277 0.054
BrF5 bromine pentafluoride rFBr 1.689 1.743 0.054
N2H4 Hydrazine rNN 1.446 1.392 -0.054
H2O3 Hydrogen trioxide rOH 0.963 1.017 0.054
LiOH lithium hydroxide rLiO 1.582 1.528 -0.053
FNO Nitrosyl fluoride rNO 1.136 1.189 0.053
C6H5NO2 Nitrobenzene rNO 1.223 1.276 0.053
NH Imidogen rHN 1.034 1.087 0.053
HNO2 Nitrous acid rOH 0.959 1.012 0.053
HNO3 Nitric acid rOH 0.964 1.016 0.052
HOCl hypochlorous acid rOH 0.964 1.016 0.052
HOBr Hypobromous acid rOH 0.961 1.013 0.052
NO3 Nitrogen trioxide rNO 1.238 1.290 0.052
HOCl hypochlorous acid rClO 1.691 1.743 0.052
HO2 Hydroperoxy radical rOH 0.971 1.023 0.052
HOBr Hypobromous acid rOH 0.961 1.013 0.052
NH+ imidogen cation rHN 1.070 1.122 0.052
PO- phosphorus monoxide anion rOP 1.540 1.592 0.052
SeO Selenium monoxide rSeO 1.639 1.691 0.051
ClS2 Sulfur chloride rSCl 2.071 2.122 0.051
C3H6O Propylene oxide rCO 1.436 1.487 0.051
BrF3 Bromine trifluoride rFBr 1.721 1.772 0.051
C3H8O2 1,3-Propanediol rCO 1.410 1.461 0.051
NH Imidogen rNH 1.036 1.087 0.051
LiH Lithium Hydride rLiH 1.595 1.646 0.051
LiH Lithium Hydride rLiH 1.595 1.646 0.051
C2H6O2 1,2-Ethanediol rOH 0.950 1.001 0.051
SeO Selenium monoxide rSeO 1.639 1.690 0.051
B2F4 Diboron tetrafluoride rBB 1.720 1.669 -0.051
ClFO3 Perchloryl fluoride rClO 1.400 1.451 0.051
ScH Scandium monohydride rHSc 1.775 1.725 -0.050
NF2 Difluoroamino radical rNF 1.370 1.420 0.050
NF2 Difluoroamino radical rNF 1.370 1.420 0.050
ClFO3 Perchloryl fluoride rFCl 1.598 1.648 0.050
CHF2Cl difluorochloromethane rCCl 1.747 1.797 0.050
GaH Gallium monohydride rHGa 1.663 1.713 0.050
221 molecules.