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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.281 -107.219
H2ONH3 Water Ammonia Dimer rNH 2.983 1.727 -1.256
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
CH3CH2SH ethanethiol rCH 1.095 1.817 0.722
C3H6O 2-Propen-1-ol rOH 0.960 1.481 0.521
Mg2 Magnesium diatomic rMgMg 3.891 3.382 -0.508
Mg2 Magnesium diatomic rMgMg 3.891 3.382 -0.508
Be2 Beryllium diatomic rBeBe 2.460 2.005 -0.455
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.101 -0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.522 0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.534 0.420
CH3CH2SH ethanethiol rCH 1.089 1.508 0.419
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
CH3CH2SH ethanethiol rCH 1.089 1.506 0.417
CH3CH2SH ethanethiol rCH 1.092 1.508 0.416
CH3CH2SH ethanethiol rCH 1.092 1.506 0.414
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.503 0.411
ONNO NO dimer rNN 2.236 1.831 -0.405
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.514 0.401
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.511 0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.105 -0.391
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.481 0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
Al2 Aluminum diatomic rAlAl 2.701 3.036 0.335
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
CH3CH2SH ethanethiol rCS 1.820 1.508 -0.312
Ar2 Argon dimer rArAr 3.758 3.449 -0.309
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.395 0.308
C3H3NO Oxazole rCH 1.075 1.380 0.305
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
GaP Gallium monophosphide rPGa 2.110 2.404 0.294
GaP Gallium monophosphide rPGa 2.110 2.404 0.294
GaP Gallium monophosphide rPGa 2.110 2.404 0.294
GaP Gallium monophosphide rPGa 2.110 2.404 0.294
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.503 -0.293
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.503 -0.293
CH3CH2SH ethanethiol rCC 1.528 1.817 0.289
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.513 0.288
C4H8O2 Ethyl acetate rCO 1.203 1.488 0.285
GaP Gallium monophosphide rPGa 2.450 2.174 -0.276
GaP Gallium monophosphide rPGa 2.450 2.174 -0.276
GaP Gallium monophosphide rPGa 2.450 2.174 -0.276
GaP Gallium monophosphide rPGa 2.450 2.174 -0.276
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Al2 Aluminum diatomic rAlAl 2.701 2.465 -0.236
Al2 Aluminum diatomic rAlAl 2.701 2.465 -0.236
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.256 0.216
B2 Boron diatomic rBB 1.590 1.381 -0.209
CH3CH2O Ethoxy radical rCC 1.521 1.326 -0.195
Si2 Silicon diatomic rSiSi 2.246 2.051 -0.195
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
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 3.404 -0.185
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
GaP Gallium monophosphide rPGa 2.240 2.404 0.164
GaP Gallium monophosphide rPGa 2.240 2.404 0.164
GaP Gallium monophosphide rPGa 2.240 2.404 0.164
GaP Gallium monophosphide rPGa 2.240 2.404 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.755 0.159
GaP Gallium monophosphide rPGa 2.250 2.404 0.154
GaP Gallium monophosphide rPGa 2.250 2.404 0.154
GaP Gallium monophosphide rPGa 2.250 2.404 0.154
GaP Gallium monophosphide rPGa 2.250 2.404 0.154
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
C5H8O Cyclopentanone rCH 1.095 1.215 0.120
AlN Aluminum nitride rNAl 1.786 1.670 -0.116
CaH Calcium monohydride rHCa 2.003 2.115 0.112
CaH Calcium monohydride rHCa 2.003 2.115 0.112
Na2 Sodium diatomic rNaNa 3.079 2.969 -0.110
C12H8 biphenylene rCC 1.524 1.419 -0.105
C12H8 biphenylene rCC 1.524 1.419 -0.105
C3H3NO Oxazole rCN 1.395 1.294 -0.102
CaCl calcium monochloride rClCa 2.437 2.534 0.097
SiP Silicon monophosphide rSiP 2.078 1.985 -0.092
SiP Silicon monophosphide rSiP 2.078 1.986 -0.092
CaF Calcium monofluoride rFCa 1.967 2.057 0.090
GaCl3 Gallium trichloride rClGa 2.180 2.092 -0.088
ClFO3 Perchloryl fluoride rFCl 1.598 1.685 0.087
CO Carbon monoxide rCO 1.128 1.212 0.084
He2+ helium dimer cation rHeHe 1.081 1.161 0.080
Na2Cl2 Disodium dichloride rNaCl 2.584 2.505 -0.079
TiH Titanium monohydride rHTi 1.785 1.706 -0.079
SiC silicon monocarbide rCSi 1.722 1.644 -0.078
SiC silicon monocarbide rCSi 1.722 1.644 -0.078
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.503 -0.077
GaP Gallium monophosphide rPGa 2.250 2.174 -0.076
GaP Gallium monophosphide rPGa 2.250 2.174 -0.076
GaP Gallium monophosphide rPGa 2.250 2.174 -0.076
GaP Gallium monophosphide rPGa 2.250 2.174 -0.076
K2 Potassium dimer rKK 3.905 3.830 -0.075
CH3O Methoxy radical rCO 1.405 1.330 -0.075
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.678 0.075
CH3CHNOH Acetaldoxime rCC 1.550 1.475 -0.075
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 1.197 0.067
Be2 Beryllium diatomic rBeBe 2.460 2.393 -0.067
GaP Gallium monophosphide rPGa 2.240 2.174 -0.066
GaP Gallium monophosphide rPGa 2.240 2.174 -0.066
GaP Gallium monophosphide rPGa 2.240 2.174 -0.066
GaP Gallium monophosphide rPGa 2.240 2.174 -0.066
C5H10 2-Pentene, (E)- rCC 1.576 1.510 -0.066
CHCCH2CH3 1-Butyne rCC 1.457 1.521 0.064
GaP Gallium monophosphide rPGa 2.110 2.174 0.064
GaP Gallium monophosphide rPGa 2.110 2.174 0.064
GaP Gallium monophosphide rPGa 2.110 2.174 0.064
GaP Gallium monophosphide rPGa 2.110 2.174 0.064
C12H8 biphenylene rCC 1.432 1.494 0.062
C12H8 biphenylene rCC 1.432 1.493 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.755 0.059
SO2F2 Sulfuryl fluoride rFS 1.530 1.588 0.058
HClO4 perchloric acid rOCl 1.404 1.462 0.058
HCO Formyl radical rCH 1.080 1.137 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.822 0.057
GaAs Gallium arsenide rGaAs 2.530 2.474 -0.056
C4F6 perfluorobutadiene rCC 1.488 1.432 -0.056
C6H5NH2 aniline rCN 1.431 1.376 -0.055
BrNO Nitrosyl bromide rNBr 2.140 2.085 -0.055
HPO HPO rPH 1.433 1.488 0.055
BrF5 bromine pentafluoride rFBr 1.689 1.743 0.054
C5H6 1,3-Cyclopentadiene rCC 1.540 1.486 -0.054
ClS2 Sulfur chloride rSCl 2.071 2.125 0.054
GaAs Gallium arsenide rGaAs 2.530 2.477 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
AlP Aluminum monophosphide rAlP 2.260 2.207 -0.053
C4F6 perfluorobutadiene rCC 1.488 1.435 -0.053
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.592 0.053
HN3 hydrogen azide rNH 0.975 1.028 0.053
S2Cl2 Disulfur dichloride rSCl 2.057 2.110 0.053
HClO4 perchloric acid rOCl 1.641 1.694 0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.352 -0.053
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.498 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
LiCl- lithium chloride anion rLiCl 2.180 2.128 -0.052
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.508 -0.052
ClFO3 Perchloryl fluoride rClO 1.400 1.451 0.051
GaO Gallium monoxide rOGa 1.743 1.692 -0.051
F2SO Thionyl Fluoride rFS 1.585 1.636 0.051
CuO Copper Monoxide rCuO 1.724 1.674 -0.051
162 molecules.