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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
K2 Potassium diatomic rKK 3.905 2.909 -0.997
Na2 Sodium diatomic rNaNa 3.079 2.177 -0.902
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
HSSSH trisulfane rHS 1.344 2.056 0.712
HSSSH trisulfane rHS 1.344 2.056 0.712
HSSSH trisulfane rHS 1.344 2.056 0.712
HSSSH trisulfane rHS 1.344 2.056 0.712
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
Ar2 Argon diatomic rArAr 3.758 3.253 -0.505
Be2 Beryllium diatomic rBeBe 2.460 2.005 -0.455
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
CH3SO2NH2 methanesulfonamide rCN 1.207 1.632 0.425
CH3CH2SH ethanethiol rCH 1.092 1.517 0.425
C4H10O Methyl propyl ether rCC 1.530 1.106 -0.424
C2H4F2 1,2-difluoroethane rCH 1.093 1.509 0.416
C2H4F2 1,2-difluoroethane rCH 1.093 1.509 0.416
ONNO NO dimer rNN 2.236 1.890 -0.346
AlP Aluminum monophosphide rAlP 2.400 2.061 -0.339
AlP Aluminum monophosphide rAlP 2.400 2.061 -0.339
AlP Aluminum monophosphide rAlP 2.400 2.061 -0.339
C4H10O Methyl propyl ether rCH 1.099 1.431 0.332
Al2 Aluminum diatomic rAlAl 2.701 3.029 0.328
CH3CH2SH ethanethiol rCS 1.820 1.517 -0.303
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
GaP Gallium monophosphide rPGa 2.450 2.181 -0.269
GaP Gallium monophosphide rPGa 2.450 2.181 -0.269
GaP Gallium monophosphide rPGa 2.450 2.181 -0.269
GaP Gallium monophosphide rPGa 2.450 2.181 -0.269
Al2 Aluminum diatomic rAlAl 2.701 2.438 -0.263
Al2 Aluminum diatomic rAlAl 2.701 2.438 -0.263
Ar2+ Argon diatomic cation rArAr 2.320 2.564 0.244
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
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
AlP Aluminum monophosphide rAlP 2.400 2.191 -0.209
AlP Aluminum monophosphide rAlP 2.400 2.191 -0.209
AlP Aluminum monophosphide rAlP 2.400 2.191 -0.209
AlP Aluminum monophosphide rAlP 2.400 2.191 -0.209
AlP Aluminum monophosphide rAlP 2.400 2.191 -0.209
AlP Aluminum monophosphide rAlP 2.400 2.191 -0.209
CaO Calcium monoxide rOCa 1.822 2.027 0.205
CaO Calcium monoxide rOCa 1.822 2.027 0.205
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.243 0.203
AlP Aluminum monophosphide rAlP 2.260 2.061 -0.199
AlP Aluminum monophosphide rAlP 2.260 2.061 -0.199
AlP Aluminum monophosphide rAlP 2.260 2.061 -0.199
CaS Calcium sulfide rSCa 2.318 2.507 0.189
ZnCN Zinc monocyanide rCZn 1.950 1.764 -0.185
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 diatomic cation rHeHe 1.081 1.254 0.173
He2+ helium diatomic cation rHeHe 1.081 1.254 0.173
CaH Calcium monohydride rCaH 2.003 2.169 0.167
CaH Calcium monohydride rCaH 2.003 2.169 0.167
AlP Aluminum monophosphide rAlP 2.220 2.061 -0.159
AlP Aluminum monophosphide rAlP 2.220 2.061 -0.159
AlP Aluminum monophosphide rAlP 2.220 2.061 -0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.158
CaCl calcium monochloride rClCa 2.437 2.579 0.142
CuO Copper Monoxide rCuO 1.724 1.588 -0.137
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
ClOOCl Dichlorine dioxide rOCl 1.704 1.819 0.114
FOO Dioxygen monofluoride radical rOO 1.200 1.313 0.113
CH3CH(CH3)ONO Isopropyl 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
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
GaP Gallium monophosphide rPGa 2.110 2.212 0.102
CuH Copper monohydride rCuH 1.463 1.362 -0.100
CuH Copper monohydride rCuH 1.463 1.362 -0.100
O2 Oxygen diatomic rOO 1.208 1.306 0.099
CFCl chlorofluoromethylene rCCl 1.714 1.812 0.098
OH- hydroxide anion rOH 0.964 1.061 0.097
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
N2 Nitrogen diatomic rNN 1.213 1.118 -0.094
N2 Nitrogen diatomic rNN 1.213 1.118 -0.094
N2 Nitrogen diatomic rNN 1.213 1.118 -0.094
N2 Nitrogen diatomic rNN 1.213 1.118 -0.094
N2 Nitrogen diatomic rNN 1.213 1.118 -0.094
N2 Nitrogen diatomic rNN 1.213 1.118 -0.094
O2 Oxygen diatomic rOO 1.208 1.302 0.094
O2 Oxygen diatomic rOO 1.208 1.302 0.094
Na2Cl2 Disodium dichloride rNaCl 2.584 2.491 -0.093
NaO sodium monoxide rONa 2.052 1.961 -0.091
NaO sodium monoxide rONa 2.052 1.961 -0.091
KOH Potassium hydroxide rOK 2.212 2.121 -0.091
O2+ diatomic oxygen cation rOO 1.116 1.206 0.090
O2+ diatomic oxygen cation rOO 1.116 1.206 0.089
FOO Dioxygen monofluoride radical 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
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.493 0.086
KOH Potassium hydroxide rOH 0.912 0.998 0.086
NO- nitric oxide anion rNO 1.258 1.341 0.083
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
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
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
SiC silicon monocarbide rCSi 1.722 1.642 -0.080
F2+ flourine diatomic cation rFF 1.322 1.401 0.079
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
HNO2 Nitrous acid rNO 1.442 1.517 0.075
NeH+ neon hydrogen cation rNeH 0.991 1.066 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
B4H10 Tetraborane(10) rHB 1.484 1.410 -0.074
HNO3 Nitric acid rNO 1.406 1.480 0.074
NCl3 nitrogen trichloride rNCl 1.754 1.827 0.073
NCl3 nitrogen trichloride rNCl 1.754 1.827 0.073
OH+ hydoxyl cation rOH 1.029 1.101 0.073
OH+ hydoxyl cation rOH 1.029 1.100 0.071
OH+ hydoxyl cation rOH 1.029 1.100 0.071
O2- oxygen diatomic anion rOO 1.350 1.421 0.071
GaP Gallium monophosphide rPGa 2.110 2.181 0.071
GaP Gallium monophosphide rPGa 2.110 2.181 0.071
GaP Gallium monophosphide rPGa 2.110 2.181 0.071
GaP Gallium monophosphide rPGa 2.110 2.181 0.071
HF+ hydrogen fluoride cation rHF 1.014 1.084 0.070
GaP Gallium monophosphide rPGa 2.250 2.181 -0.069
GaP Gallium monophosphide rPGa 2.250 2.181 -0.069
GaP Gallium monophosphide rPGa 2.250 2.181 -0.069
GaP Gallium monophosphide rPGa 2.250 2.181 -0.069
AlP Aluminum monophosphide rAlP 2.260 2.191 -0.069
AlP Aluminum monophosphide rAlP 2.260 2.191 -0.069
AlP Aluminum monophosphide rAlP 2.260 2.191 -0.069
AlP Aluminum monophosphide rAlP 2.260 2.191 -0.069
AlP Aluminum monophosphide rAlP 2.260 2.191 -0.069
AlP Aluminum monophosphide rAlP 2.260 2.191 -0.069
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
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.670 0.067
C4F6 perfluorobutadiene rCC 1.488 1.421 -0.067
NCl nitrogen monochloride rNCl 1.611 1.677 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
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
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
H2O2 Hydrogen peroxide rOH 0.950 1.010 0.060
GaP Gallium monophosphide rPGa 2.240 2.181 -0.059
GaP Gallium monophosphide rPGa 2.240 2.181 -0.059
GaP Gallium monophosphide rPGa 2.240 2.181 -0.059
GaP Gallium monophosphide rPGa 2.240 2.181 -0.059
HCO Formyl radical rCH 1.080 1.138 0.058
HCO Formyl radical rCH 1.080 1.138 0.058
HPO Hydrogen phosphorus oxide 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 rNH 1.034 1.092 0.058
NH Imidogen rNH 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
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
C4H8O2 Ethyl acetate rCO 1.448 1.504 0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
ZnH2 Zinc hydride rZnH 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
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.460 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
BH3CO Borane carbonyl rBC 1.534 1.479 -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
NO2 Nitrogen dioxide rNO 1.193 1.247 0.054
C2H6N2O2 Dimethylnitroamine rNO 1.223 1.277 0.054
BrF5 bromine pentafluoride rFBr 1.689 1.743 0.054
H2O3 Hydrogen trioxide rOH 0.963 1.017 0.054
LiOH lithium hydroxide rLiO 1.582 1.528 -0.053
LiOH lithium hydroxide rLiO 1.582 1.528 -0.053
FNO Nitrosyl fluoride rNO 1.136 1.189 0.053
NH Imidogen rNH 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
HOBr Hypobromous acid rOH 0.961 1.013 0.052
NO3 Nitrogen trioxide rNO 1.238 1.290 0.052
HO2 Hydroperoxy radical rOH 0.971 1.023 0.052
HOBr Hypobromous acid rOH 0.961 1.013 0.052
SeO3 selenium trioxide rSeO 1.688 1.636 -0.052
NH+ imidogen cation rNH 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
SeO Selenium monoxide rSeO 1.639 1.691 0.051
ClS2 Sulfur chloride rSCl 2.071 2.122 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
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 rScH 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
GaH Gallium monohydride rGaH 1.663 1.713 0.050
265 molecules.