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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/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ne2 Neon diatomic rNeNe 3.100 2.341 -0.759
HSSSH trisulfane rHS 1.344 2.071 0.727
HSSSH trisulfane rHS 1.344 2.071 0.727
HSSSH trisulfane rHS 1.344 2.070 0.726
HSSSH trisulfane rHS 1.344 2.070 0.726
CH3CH2SH ethanethiol rCH 1.095 1.817 0.722
Mg2 Magnesium diatomic rMgMg 3.891 3.381 -0.510
Mg2 Magnesium diatomic rMgMg 3.891 3.381 -0.510
CH3SO2NH2 methanesulfonamide rCN 1.207 1.679 0.472
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
C4H10O Methyl propyl ether rCC 1.530 1.105 -0.425
CH3CH2SH ethanethiol rCH 1.089 1.506 0.417
CH3CH2SH ethanethiol rCH 1.092 1.506 0.414
Ar2 Argon diatomic rArAr 3.758 3.402 -0.356
Al2 Aluminum diatomic rAlAl 2.701 3.045 0.343
AlP Aluminum monophosphide rAlP 2.400 2.071 -0.329
AlP Aluminum monophosphide rAlP 2.400 2.071 -0.329
AlP Aluminum monophosphide rAlP 2.400 2.071 -0.329
CH3CH2SH ethanethiol rCS 1.820 1.506 -0.314
C4H10O Methyl propyl ether rCH 1.099 1.390 0.291
CH3CH2SH ethanethiol rCC 1.528 1.817 0.289
GaP Gallium monophosphide rPGa 2.110 2.397 0.287
GaP Gallium monophosphide rPGa 2.110 2.397 0.287
GaP Gallium monophosphide rPGa 2.110 2.397 0.287
GaP Gallium monophosphide rPGa 2.110 2.397 0.287
GaP Gallium monophosphide rPGa 2.450 2.189 -0.261
GaP Gallium monophosphide rPGa 2.450 2.189 -0.261
GaP Gallium monophosphide rPGa 2.450 2.189 -0.261
GaP Gallium monophosphide rPGa 2.450 2.189 -0.261
Ar2+ Argon diatomic cation rArAr 2.320 2.563 0.243
Al2 Aluminum diatomic rAlAl 2.701 2.466 -0.235
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.256 0.216
B2 Boron diatomic rBB 1.590 1.379 -0.211
Si2 Silicon diatomic rSiSi 2.246 2.051 -0.195
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.400 2.206 -0.194
AlP Aluminum monophosphide rAlP 2.260 2.071 -0.189
AlP Aluminum monophosphide rAlP 2.260 2.071 -0.189
AlP Aluminum monophosphide rAlP 2.260 2.071 -0.189
NaK Sodium Potassium rNaK 3.589 3.405 -0.184
CaO Calcium monoxide rOCa 1.822 2.006 0.184
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
ClOOCl Dichlorine dioxide rOO 1.426 1.260 -0.166
He2+ helium diatomic cation rHeHe 1.081 1.245 0.165
He2+ helium diatomic cation rHeHe 1.081 1.245 0.165
ClOOCl Dichlorine dioxide rOCl 1.704 1.868 0.164
GaP Gallium monophosphide rPGa 2.240 2.397 0.157
GaP Gallium monophosphide rPGa 2.240 2.397 0.157
GaP Gallium monophosphide rPGa 2.240 2.397 0.157
GaP Gallium monophosphide rPGa 2.240 2.397 0.157
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.508 0.149
GaP Gallium monophosphide rPGa 2.250 2.397 0.147
GaP Gallium monophosphide rPGa 2.250 2.397 0.147
GaP Gallium monophosphide rPGa 2.250 2.397 0.147
GaP Gallium monophosphide rPGa 2.250 2.397 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.144
CaS Calcium sulfide rSCa 2.318 2.452 0.134
CuO Copper Monoxide rCuO 1.724 1.596 -0.129
AlN Aluminum nitride rNAl 1.786 1.667 -0.119
CuF Copper monofluoride rCuF 1.745 1.627 -0.118
CaH Calcium monohydride rCaH 2.003 2.117 0.114
CaH Calcium monohydride rCaH 2.003 2.117 0.114
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.109
CuCl Copper monochloride rCuCl 2.051 1.946 -0.105
N2 Nitrogen diatomic rNN 1.213 1.110 -0.102
N2 Nitrogen diatomic rNN 1.213 1.110 -0.102
N2 Nitrogen diatomic rNN 1.213 1.110 -0.102
N2 Nitrogen diatomic rNN 1.213 1.110 -0.102
SiP Silicon monophosphide rSiP 2.078 1.986 -0.092
SiP Silicon monophosphide rSiP 2.078 1.986 -0.092
ZnCN Zinc monocyanide rCZn 1.950 1.858 -0.091
CaCl calcium monochloride rClCa 2.437 2.525 0.088
CO Carbon monoxide rCO 1.128 1.215 0.086
B4H10 Tetraborane(10) rHB 1.484 1.401 -0.083
Na2Cl2 Disodium dichloride rNaCl 2.584 2.501 -0.083
GaCl3 Gallium trichloride rClGa 2.180 2.098 -0.082
SiC silicon monocarbide rCSi 1.722 1.642 -0.079
SiC silicon monocarbide rCSi 1.722 1.642 -0.079
GaP Gallium monophosphide rPGa 2.110 2.189 0.079
GaP Gallium monophosphide rPGa 2.110 2.189 0.079
GaP Gallium monophosphide rPGa 2.110 2.189 0.079
GaP Gallium monophosphide rPGa 2.110 2.189 0.079
CH3O Methoxy radical rCO 1.405 1.328 -0.077
K2 Potassium diatomic rKK 3.905 3.830 -0.075
SeO3 selenium trioxide rSeO 1.688 1.615 -0.073
CH3CHNOH Acetaldoxime rCC 1.550 1.478 -0.072
C2 Carbon diatomic rCC 1.243 1.313 0.070
C2 Carbon diatomic rCC 1.243 1.313 0.070
BHCl2 Borane, dichloro- rBH 1.130 1.198 0.068
C5H10 2-Pentene, (E)- rCC 1.576 1.510 -0.066
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.864 -0.066
ZnS Zinc sulfide rSZn 2.046 1.981 -0.065
ClFO3 Perchloryl fluoride rFCl 1.598 1.661 0.063
CH3CH2O Ethoxy radical rCO 1.388 1.326 -0.062
TiCl Titanium Monochloride rClTi 2.265 2.203 -0.062
GaAs Gallium arsenide rGaAs 2.530 2.469 -0.061
GaAs Gallium arsenide rGaAs 2.530 2.469 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
HCO Formyl radical rCH 1.080 1.141 0.061
GaP Gallium monophosphide rPGa 2.250 2.189 -0.061
GaP Gallium monophosphide rPGa 2.250 2.189 -0.061
GaP Gallium monophosphide rPGa 2.250 2.189 -0.061
GaP Gallium monophosphide rPGa 2.250 2.189 -0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Be2 Beryllium diatomic rBeBe 2.460 2.400 -0.060
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.662 0.059
ScF Scandium monofluoride rFSc 1.788 1.729 -0.059
CuH Copper monohydride rCuH 1.463 1.404 -0.059
CuH Copper monohydride rCuH 1.463 1.404 -0.059
NaF sodium fluoride rNaF 1.926 1.868 -0.058
NaF sodium fluoride rNaF 1.926 1.868 -0.058
KOH Potassium hydroxide rOH 0.912 0.970 0.058
HPO Hydrogen phosphorus oxide rPH 1.433 1.490 0.057
CFCl chlorofluoromethylene rCCl 1.714 1.770 0.056
GaO Gallium monoxide rOGa 1.743 1.687 -0.056
HClO4 perchloric acid rOCl 1.404 1.460 0.056
NaBr Sodium Bromide rNaBr 2.502 2.446 -0.056
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
AlP Aluminum monophosphide rAlP 2.260 2.206 -0.054
C5H6 1,3-Cyclopentadiene rCC 1.540 1.486 -0.054
HN3 hydrogen azide rNH 0.975 1.028 0.053
GaP Gallium monophosphide rPGa 2.450 2.397 -0.053
GaP Gallium monophosphide rPGa 2.450 2.397 -0.053
GaP Gallium monophosphide rPGa 2.450 2.397 -0.053
GaP Gallium monophosphide rPGa 2.450 2.397 -0.053
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
C5H12O Butane, 1-methoxy- rCO 1.448 1.395 -0.053
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
NeH+ neon hydrogen cation rNeH 0.991 1.043 0.052
ClNO2 Nitryl chloride rNCl 1.840 1.891 0.051
GaP Gallium monophosphide rPGa 2.240 2.189 -0.051
GaP Gallium monophosphide rPGa 2.240 2.189 -0.051
GaP Gallium monophosphide rPGa 2.240 2.189 -0.051
GaP Gallium monophosphide rPGa 2.240 2.189 -0.051
BH3CO Borane carbonyl rBC 1.534 1.484 -0.050
152 molecules.