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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(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.307 -107.193
Ne2 Neon dimer rNeNe 3.100 2.312 -0.788
CH3CH2SH ethanethiol rCH 1.095 1.811 0.716
CH3CH2SH ethanethiol rCH 1.095 1.808 0.713
Mg2 Magnesium diatomic rMgMg 3.891 3.355 -0.535
Mg2 Magnesium diatomic rMgMg 3.891 3.355 -0.535
C3H6O 2-Propen-1-ol rOH 0.960 1.480 0.520
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.102 -0.438
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.520 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.102 -0.420
CH3CH2SH ethanethiol rCH 1.089 1.507 0.418
C4H6O2 2,3-Butanedione rCH 1.114 1.531 0.417
CH3CH2SH ethanethiol rCH 1.089 1.505 0.416
CH3CH2SH ethanethiol rCH 1.092 1.507 0.415
C4H6O2 2,3-Butanedione rCH 1.114 1.529 0.415
C4H6O2 2,3-Butanedione rCH 1.114 1.529 0.415
CH3CH2SH ethanethiol rCH 1.092 1.505 0.413
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.501 0.409
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.511 0.398
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.508 0.395
Ar2 Argon dimer rArAr 3.758 3.363 -0.395
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.104 -0.392
ONNO NO dimer rNN 2.236 1.852 -0.385
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.478 0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
AlP Aluminum monophosphide rAlP 2.400 2.062 -0.338
AlP Aluminum monophosphide rAlP 2.400 2.062 -0.338
AlP Aluminum monophosphide rAlP 2.400 2.062 -0.338
Al2 Aluminum diatomic rAlAl 2.701 3.029 0.328
CH3CH2SH ethanethiol rCS 1.820 1.505 -0.315
CH3CH2SH ethanethiol rCS 1.820 1.507 -0.313
C3H3NO Oxazole rCH 1.075 1.377 0.302
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.386 0.299
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.501 -0.295
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.502 -0.294
C4H8O2 1,3-Dioxane rCH 1.095 1.387 0.292
GaP Gallium monophosphide rPGa 2.110 2.402 0.292
GaP Gallium monophosphide rPGa 2.110 2.402 0.292
GaP Gallium monophosphide rPGa 2.110 2.402 0.292
GaP Gallium monophosphide rPGa 2.110 2.402 0.292
C4H8O2 Ethyl acetate rCO 1.203 1.489 0.286
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.509 0.284
CH3CH2SH ethanethiol rCC 1.528 1.811 0.283
CH3CH2SH ethanethiol rCC 1.528 1.808 0.280
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
Al2 Aluminum diatomic rAlAl 2.701 2.453 -0.248
Al2 Aluminum diatomic rAlAl 2.701 2.453 -0.248
B2 Boron diatomic rBB 1.590 1.373 -0.217
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.248 0.208
CH3CH2O Ethoxy radical rCC 1.521 1.316 -0.205
AlP Aluminum monophosphide rAlP 2.400 2.195 -0.205
AlP Aluminum monophosphide rAlP 2.400 2.195 -0.205
AlP Aluminum monophosphide rAlP 2.400 2.195 -0.205
NaK Sodium Potassium rNaK 3.589 3.386 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.044 -0.202
AlP Aluminum monophosphide rAlP 2.260 2.062 -0.198
AlP Aluminum monophosphide rAlP 2.260 2.062 -0.198
AlP Aluminum monophosphide rAlP 2.260 2.062 -0.198
Na2 Sodium diatomic rNaNa 3.079 2.899 -0.180
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.065 -0.175
GaP Gallium monophosphide rPGa 2.240 2.402 0.162
GaP Gallium monophosphide rPGa 2.240 2.402 0.162
GaP Gallium monophosphide rPGa 2.240 2.402 0.162
GaP Gallium monophosphide rPGa 2.240 2.402 0.162
AlP Aluminum monophosphide rAlP 2.220 2.062 -0.158
AlP Aluminum monophosphide rAlP 2.220 2.062 -0.158
AlP Aluminum monophosphide rAlP 2.220 2.062 -0.158
GaP Gallium monophosphide rPGa 2.250 2.402 0.152
GaP Gallium monophosphide rPGa 2.250 2.402 0.152
GaP Gallium monophosphide rPGa 2.250 2.402 0.152
GaP Gallium monophosphide rPGa 2.250 2.402 0.152
CuCl Copper monochloride rCuCl 2.051 1.902 -0.149
AlN Aluminum nitride rNAl 1.786 1.654 -0.133
CuO Copper Monoxide rCuO 1.724 1.593 -0.132
CuF Copper monofluoride rCuF 1.745 1.619 -0.126
ClF3 Chlorine trifluoride rFCl 1.597 1.723 0.126
ClF3 Chlorine trifluoride rFCl 1.597 1.723 0.126
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
C12H8 biphenylene rCC 1.524 1.417 -0.107
C12H8 biphenylene rCC 1.524 1.417 -0.107
Na2Cl2 Disodium dichloride rNaCl 2.584 2.478 -0.106
C3H3NO Oxazole rCN 1.395 1.291 -0.105
SiP Silicon monophosphide rSiP 2.078 1.977 -0.101
GaAs Gallium arsenide rGaAs 2.530 2.434 -0.096
GaAs Gallium arsenide rGaAs 2.530 2.435 -0.095
GaCl3 Gallium trichloride rClGa 2.180 2.089 -0.091
BrNO Nitrosyl bromide rNBr 2.140 2.049 -0.091
ZnS Zinc sulfide rSZn 2.046 1.955 -0.091
SiC silicon monocarbide rCSi 1.722 1.635 -0.087
SiC silicon monocarbide rCSi 1.722 1.635 -0.087
KF Potassium Fluoride rKF 2.171 2.085 -0.086
CH3O Methoxy radical rCO 1.405 1.320 -0.085
K2 Potassium dimer rKK 3.905 3.824 -0.081
CO Carbon monoxide rCO 1.128 1.208 0.080
He2+ helium dimer cation rHeHe 1.081 1.161 0.080
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.501 -0.079
As4 Arsenic tetramer rAsAs 2.435 2.358 -0.077
CH3CHNOH Acetaldoxime rCC 1.550 1.473 -0.077
CaH Calcium monohydride rHCa 2.003 2.079 0.077
TiCl Titanium Monochloride rClTi 2.265 2.188 -0.077
GaP Gallium monophosphide rPGa 2.110 2.185 0.075
GaP Gallium monophosphide rPGa 2.110 2.185 0.075
GaP Gallium monophosphide rPGa 2.110 2.185 0.075
GaP Gallium monophosphide rPGa 2.110 2.185 0.075
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.856 -0.074
CH3CHNOH Acetaldoxime rCC 1.550 1.476 -0.074
Be2 Beryllium diatomic rBeBe 2.460 2.388 -0.072
CuH Copper monohydride rHCu 1.463 1.394 -0.069
CuH Copper monohydride rHCu 1.463 1.394 -0.069
C2 Carbon diatomic rCC 1.243 1.311 0.068
C2 Carbon diatomic rCC 1.243 1.311 0.068
C5H10 2-Pentene, (E)- rCC 1.576 1.508 -0.068
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
GaP Gallium monophosphide rPGa 2.250 2.185 -0.065
GaP Gallium monophosphide rPGa 2.250 2.185 -0.065
GaP Gallium monophosphide rPGa 2.250 2.185 -0.065
GaP Gallium monophosphide rPGa 2.250 2.185 -0.065
AlP Aluminum monophosphide rAlP 2.260 2.195 -0.065
AlP Aluminum monophosphide rAlP 2.260 2.195 -0.065
AlP Aluminum monophosphide rAlP 2.260 2.195 -0.065
LiCl- lithium chloride anion rLiCl 2.180 2.116 -0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
B2 Boron diatomic rBB 1.590 1.526 -0.064
CHCCH2CH3 1-Butyne rCC 1.457 1.520 0.063
KBr Potassium Bromide rKBr 2.821 2.759 -0.061
HCO Formyl radical rCH 1.080 1.141 0.061
HCO Formyl radical rCH 1.080 1.141 0.061
ScF Scandium monofluoride rFSc 1.788 1.727 -0.060
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.345 -0.060
C12H8 biphenylene rCC 1.432 1.490 0.058
C12H8 biphenylene rCC 1.432 1.490 0.058
C6H5NH2 aniline rCN 1.431 1.373 -0.058
C5H12O Butane, 1-methoxy- rCO 1.448 1.390 -0.058
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
NaF sodium fluoride rNaF 1.926 1.869 -0.057
NaF sodium fluoride rNaF 1.926 1.869 -0.057
HPO HPO rPH 1.433 1.490 0.057
C4F6 perfluorobutadiene rCC 1.488 1.431 -0.057
C5H6 1,3-Cyclopentadiene rCC 1.540 1.484 -0.056
TiH Titanium monohydride rHTi 1.785 1.729 -0.056
BN boron nitride rBN 1.325 1.269 -0.056
BN boron nitride rBN 1.325 1.269 -0.056
GaP Gallium monophosphide rPGa 2.240 2.185 -0.055
GaP Gallium monophosphide rPGa 2.240 2.185 -0.055
GaP Gallium monophosphide rPGa 2.240 2.185 -0.055
GaP Gallium monophosphide rPGa 2.240 2.185 -0.055
NaLi lithium sodium rLiNa 2.889 2.834 -0.055
GaO Gallium monoxide rOGa 1.743 1.688 -0.055
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.506 -0.054
C6H5OCH3 Anisole rCO 1.399 1.345 -0.054
CH3CCl3 Ethane, 1,1,1-trichloro- rCC 1.550 1.496 -0.054
NaBr Sodium Bromide rNaBr 2.502 2.449 -0.054
C4H5N Cyclopropanecarbonitrile rCC 1.472 1.419 -0.053
C3H5 Allyl radical rCC 1.428 1.375 -0.053
C3H5 Allyl radical rCC 1.428 1.376 -0.052
H2O2 Hydrogen peroxide rOO 1.475 1.424 -0.051
H2O2 Hydrogen peroxide rOO 1.475 1.424 -0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
FNO Nitrosyl fluoride rNF 1.512 1.461 -0.051
168 molecules.