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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 mPW1PW91/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.307 -107.193
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
Mg2 Magnesium diatomic rMgMg 3.891 3.364 -0.527
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.543 0.452
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.091 -0.449
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.525 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.538 0.425
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.533 0.420
C4H6O2 2,3-Butanedione rCH 1.114 1.533 0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
GaP Gallium monophosphide rPGa 2.450 2.084 -0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.444 0.357
C4H8O2 1,3-Dioxane rCH 1.095 1.436 0.341
C3H3NO Oxazole rCH 1.075 1.414 0.338
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
Al2 Aluminum diatomic rAlAl 2.701 3.014 0.313
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.526 -0.270
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.526 -0.270
Al2 Aluminum diatomic rAlAl 2.701 2.462 -0.239
Ne2 Neon dimer rNeNe 3.100 3.334 0.234
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
NO3 Nitrogen trioxide rNO 1.238 1.459 0.222
Si2 Silicon diatomic rSiSi 2.246 2.042 -0.204
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
AlP Aluminum monophosphide rAlP 2.400 2.203 -0.197
AlP Aluminum monophosphide rAlP 2.400 2.203 -0.197
AlP Aluminum monophosphide rAlP 2.400 2.203 -0.197
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
Ar2 Argon dimer rArAr 3.758 3.933 0.175
CaCl calcium monochloride rClCa 2.437 2.608 0.171
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
GaP Gallium monophosphide rPGa 2.250 2.084 -0.166
CaH Calcium monohydride rHCa 2.003 2.167 0.165
CaH Calcium monohydride rHCa 2.003 2.167 0.165
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
K2 Potassium dimer rKK 3.905 4.066 0.160
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
GaP Gallium monophosphide rPGa 2.240 2.084 -0.156
LiK Lithium Potassium rLiK 3.270 3.424 0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.750 0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.750 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
CuF Copper monofluoride rCuF 1.745 1.596 -0.148
CuCl Copper monochloride rCuCl 2.051 1.903 -0.148
He2+ helium dimer cation rHeHe 1.081 1.225 0.144
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
Be2 Beryllium diatomic rBeBe 2.460 2.596 0.136
Be2 Beryllium diatomic rBeBe 2.460 2.595 0.135
C5H8O Cyclopentanone rCH 1.095 1.225 0.130
ZnS Zinc sulfide rSZn 2.046 1.922 -0.124
Cu2 Copper dimer rCuCu 2.220 2.333 0.113
CO Carbon monoxide rCO 1.128 1.235 0.107
SiP Silicon monophosphide rSiP 2.078 1.971 -0.106
CuO Copper Monoxide rCuO 1.724 1.620 -0.104
H2S2 Disulfane rSS 2.056 2.157 0.101
NaF sodium fluoride rNaF 1.926 1.826 -0.100
AlN Aluminum nitride rNAl 1.786 1.689 -0.098
CuH Copper monohydride rHCu 1.463 1.367 -0.096
CuH Copper monohydride rHCu 1.463 1.367 -0.096
CH3CH2O Ethoxy radical rCC 1.521 1.426 -0.095
C12H8 biphenylene rCC 1.524 1.430 -0.094
C12H8 biphenylene rCC 1.524 1.430 -0.094
Li2 Lithium diatomic rLiLi 2.673 2.766 0.093
C12H8 biphenylene rCC 1.432 1.524 0.092
C12H8 biphenylene rCC 1.432 1.524 0.092
C3H3NO Oxazole rCN 1.395 1.305 -0.091
NaLi lithium sodium rLiNa 2.889 2.979 0.090
CHCCH2CH3 1-Butyne rCC 1.457 1.544 0.087
O2 Oxygen diatomic rOO 1.208 1.294 0.086
OH- hydroxide anion rOH 0.964 1.050 0.086
OH- hydroxide anion rOH 0.964 1.049 0.085
NCl nitrogen monochloride rNCl 1.611 1.693 0.083
HO2 Hydroperoxy radical rOO 1.331 1.412 0.082
O2 Oxygen diatomic rOO 1.208 1.289 0.082
CH3OCl methyl hypochlorite rCO 1.389 1.469 0.080
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
SiC silicon monocarbide rCSi 1.722 1.643 -0.079
C2 Carbon diatomic rCC 1.243 1.321 0.079
C2 Carbon diatomic rCC 1.243 1.321 0.079
NO- nitric oxide anion rNO 1.258 1.335 0.077
NO- nitric oxide anion rNO 1.258 1.335 0.077
KH Potassium hydride rHK 2.243 2.316 0.074
CH3OCl methyl hypochlorite rOCl 1.674 1.746 0.072
KCl Potassium Chloride rKCl 2.667 2.738 0.071
NF nitrogen fluoride rNF 1.317 1.388 0.071
NaBr Sodium Bromide rNaBr 2.502 2.434 -0.068
O2+ diatomic oxygen cation rOO 1.116 1.184 0.068
O2+ diatomic oxygen cation rOO 1.116 1.184 0.068
CH3ONO Methyl nitrite rNO 1.398 1.465 0.067
FO Oxygen monofluoride rFO 1.354 1.421 0.066
O2- oxygen diatomic anion rOO 1.350 1.415 0.065
O2- oxygen diatomic anion rOO 1.350 1.415 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
F2+ flourine diatomic cation rFF 1.322 1.386 0.064
BrO Bromine monoxide rOBr 1.718 1.781 0.064
CH2O2 Dioxirane rCO 1.388 1.451 0.063
BrNO Nitrosyl bromide rNBr 2.140 2.077 -0.063
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.469 0.062
CH3CHNOH Acetaldoxime rNO 1.408 1.470 0.062
H2O3 Hydrogen trioxide rOO 1.428 1.489 0.061
ClF3 Chlorine trifluoride rFCl 1.597 1.658 0.061
ClF3 Chlorine trifluoride rFCl 1.597 1.658 0.061
ClO Monochlorine monoxide rClO 1.596 1.656 0.060
CaF Calcium monofluoride rFCa 1.967 2.026 0.059
MgF2 Magnesium fluoride rFMg 1.770 1.711 -0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
BC boron monocarbide rBC 1.491 1.432 -0.059
NF nitrogen fluoride rNF 1.317 1.375 0.058
HN3 hydrogen azide rNH 0.975 1.033 0.058
C3H8O2 1,3-Propanediol rCO 1.410 1.468 0.058
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.523 -0.057
CaOH Calcium monohydroxide rOCa 1.976 2.033 0.057
AlP Aluminum monophosphide rAlP 2.260 2.203 -0.057
AlP Aluminum monophosphide rAlP 2.260 2.203 -0.057
AlP Aluminum monophosphide rAlP 2.260 2.203 -0.057
OClO Chlorine dioxide rClO 1.470 1.526 0.056
CH2NOH formaldoxime rN-O 1.408 1.464 0.056
CCl2 dichloromethylene rCCl 1.711 1.767 0.056
LiCl lithium chloride rLiCl 2.021 2.076 0.056
Zn(CH3)2 dimethyl zinc rZnC 1.930 1.875 -0.055
CCl carbon monochloride rCCl 1.649 1.704 0.055
C4F6 perfluorobutadiene rCC 1.488 1.433 -0.055
LiS Lithium monosulfide rLiS 2.150 2.204 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.054
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.474 0.053
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.474 0.053
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.656 0.053
BrF5 bromine pentafluoride rFBr 1.689 1.742 0.053
CF2 Difluoromethylene rCF 1.297 1.350 0.052
GaCl3 Gallium trichloride rClGa 2.180 2.129 -0.052
HF+ hydrogen fluoride cation rHF 1.014 1.066 0.052
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.480 0.050
170 molecules.