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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 B2PLYP=FULL/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.357 -107.143
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
Na2 Sodium diatomic rNaNa 3.079 2.375 -0.704
GaP Gallium monophosphide rPGa 2.450 1.831 -0.619
GaP Gallium monophosphide rPGa 2.450 1.831 -0.619
GaP Gallium monophosphide rPGa 2.450 1.831 -0.619
GaP Gallium monophosphide rPGa 2.450 1.831 -0.619
C3H6O 2-Propen-1-ol rOH 0.960 1.539 0.579
AlP Aluminum monophosphide rAlP 2.400 1.921 -0.479
AlP Aluminum monophosphide rAlP 2.400 1.921 -0.479
AlP Aluminum monophosphide rAlP 2.400 1.921 -0.479
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.564 0.473
CH3CH2SH ethanethiol rCH 1.089 1.558 0.469
GaAs Gallium arsenide rGaAs 2.530 2.061 -0.469
CH3CH2SH ethanethiol rCH 1.092 1.558 0.466
GaP Gallium monophosphide rPGa 2.450 1.989 -0.461
GaP Gallium monophosphide rPGa 2.450 1.989 -0.461
GaP Gallium monophosphide rPGa 2.450 1.989 -0.461
GaP Gallium monophosphide rPGa 2.450 1.989 -0.461
GaAs Gallium arsenide rGaAs 2.530 2.093 -0.437
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.105 -0.435
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.537 0.426
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.100 -0.422
GaP Gallium monophosphide rPGa 2.250 1.831 -0.419
GaP Gallium monophosphide rPGa 2.250 1.831 -0.419
GaP Gallium monophosphide rPGa 2.250 1.831 -0.419
GaP Gallium monophosphide rPGa 2.250 1.831 -0.419
ClOF3 Chlorine trifluoride oxide rFCl 1.603 2.020 0.417
GaP Gallium monophosphide rPGa 2.240 1.831 -0.409
GaP Gallium monophosphide rPGa 2.240 1.831 -0.409
GaP Gallium monophosphide rPGa 2.240 1.831 -0.409
GaP Gallium monophosphide rPGa 2.240 1.831 -0.409
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.108 -0.388
ClF3 Chlorine trifluoride rFCl 1.597 1.974 0.377
ClF3 Chlorine trifluoride rFCl 1.597 1.974 0.377
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.463 0.376
C3H3NO Oxazole rCH 1.075 1.438 0.363
NH3NH3 Ammonia Dimer rCC 1.394 1.032 -0.362
C4H8O2 Ethyl acetate rCO 1.203 1.560 0.357
NH3NH3 Ammonia Dimer rCC 1.389 1.035 -0.354
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.749 0.344
AlP Aluminum monophosphide rAlP 2.260 1.921 -0.339
AlP Aluminum monophosphide rAlP 2.260 1.921 -0.339
AlP Aluminum monophosphide rAlP 2.260 1.921 -0.339
NH3NH3 Ammonia Dimer rCC 1.394 1.057 -0.337
NH3NH3 Ammonia Dimer rCC 1.389 1.057 -0.332
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
AlP Aluminum monophosphide rAlP 2.400 2.081 -0.319
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.536 0.311
ClF3 Chlorine trifluoride rFCl 1.597 1.906 0.310
ClF3 Chlorine trifluoride rFCl 1.597 1.906 0.310
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
AlP Aluminum monophosphide rAlP 2.220 1.921 -0.299
AlP Aluminum monophosphide rAlP 2.220 1.921 -0.299
AlP Aluminum monophosphide rAlP 2.220 1.921 -0.299
GaP Gallium monophosphide rPGa 2.110 1.831 -0.279
GaP Gallium monophosphide rPGa 2.110 1.831 -0.279
GaP Gallium monophosphide rPGa 2.110 1.831 -0.279
GaP Gallium monophosphide rPGa 2.110 1.831 -0.279
ClF3 Chlorine trifluoride rFCl 1.697 1.974 0.277
ClF3 Chlorine trifluoride rFCl 1.697 1.974 0.277
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.294 0.264
CH3CH2SH ethanethiol rCS 1.820 1.558 -0.262
GaP Gallium monophosphide rPGa 2.250 1.989 -0.261
GaP Gallium monophosphide rPGa 2.250 1.989 -0.261
GaP Gallium monophosphide rPGa 2.250 1.989 -0.261
GaP Gallium monophosphide rPGa 2.250 1.989 -0.261
NaS Sodium sulfide rNaS 2.489 2.229 -0.260
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.966 0.253
GaP Gallium monophosphide rPGa 2.240 1.989 -0.251
GaP Gallium monophosphide rPGa 2.240 1.989 -0.251
GaP Gallium monophosphide rPGa 2.240 1.989 -0.251
GaP Gallium monophosphide rPGa 2.240 1.989 -0.251
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.757 0.218
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.249 0.209
ScO Scandium monoxide rOSc 1.668 1.872 0.204
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.602 0.193
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
AlP Aluminum monophosphide rAlP 2.260 2.081 -0.179
ClF3 Chlorine trifluoride rFCl 1.697 1.876 0.179
ClF3 Chlorine trifluoride rFCl 1.697 1.876 0.179
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.064 -0.176
O2+ diatomic oxygen cation rOO 1.116 1.292 0.175
NaF sodium fluoride rNaF 1.926 1.758 -0.168
Ne2+ Neon dimer cation rNeNe 1.765 1.600 -0.165
GeH germylidene rHGe 1.588 1.427 -0.161
C5H8O Cyclopentanone rCH 1.095 1.251 0.156
NaCl Sodium Chloride rNaCl 2.361 2.210 -0.151
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.745 0.149
SF5Cl sulfur chloropentafluoride rFS 1.576 1.722 0.146
OH- hydroxide anion rOH 0.964 1.105 0.141
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
CHFClBr fluorochlorobromomethane rCCl 1.745 1.882 0.137
FNO2 Nitryl fluoride rNO 1.180 1.311 0.131
LiS Lithium monosulfide rLiS 2.150 2.019 -0.131
BrO Bromine monoxide rOBr 1.718 1.846 0.128
LiF lithium fluoride rLiF 1.564 1.442 -0.122
GaP Gallium monophosphide rPGa 2.110 1.989 -0.121
GaP Gallium monophosphide rPGa 2.110 1.989 -0.121
GaP Gallium monophosphide rPGa 2.110 1.989 -0.121
GaP Gallium monophosphide rPGa 2.110 1.989 -0.121
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.527 0.120
N2O Nitrous oxide rNN 1.128 1.247 0.119
Cl2 Chlorine diatomic rClCl 1.988 2.107 0.119
NO2 Nitrogen dioxide rNO 1.193 1.312 0.119
SiC silicon monocarbide rCSi 1.722 1.605 -0.117
ClCOClCO Oxalyl chloride rCCl 1.744 1.858 0.114
SCl sulfur monochloride rSCl 1.975 2.089 0.114
CF3OF Trifluoromethylhypofluorite rCO 1.395 1.505 0.110
B2 Boron diatomic rBB 1.590 1.481 -0.109
CHCCH2CH3 1-Butyne rCC 1.457 1.561 0.104
CHONH2 formamide rCN 1.350 1.453 0.103
C12H8 biphenylene rCC 1.432 1.534 0.102
C2 Carbon diatomic rCC 1.243 1.342 0.099
ScH Scandium monohydride rHSc 1.775 1.874 0.099
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.314 0.099
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.312 0.097
N2 Nitrogen diatomic rNN 1.098 1.194 0.096
GeF+ Germanium monofluoride cation rFGe 1.665 1.573 -0.092
SiP Silicon monophosphide rSiP 2.078 1.987 -0.090
N2O Nitrous oxide rNO 1.184 1.274 0.089
LiCl lithium chloride rLiCl 2.021 1.932 -0.089
HCCCl Chloroacetylene rCCl 1.637 1.725 0.089
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.793 0.087
CF3COOH trifluoroacetic acid rCC 1.546 1.631 0.085
O2 Oxygen diatomic rOO 1.208 1.291 0.084
N2H2 trans-diazine rNN 1.252 1.333 0.082
H2O2 Hydrogen peroxide rOH 0.950 1.030 0.080
C4H8O2 Ethyl acetate rCO 1.345 1.425 0.080
HCNO fulminic acid rNO 1.199 1.279 0.080
ScF Scandium monofluoride rFSc 1.788 1.866 0.079
C12H8 biphenylene rCC 1.524 1.446 -0.078
SiF3 Silicon trifluoride radical rFSi 1.565 1.643 0.078
HCNO fulminic acid rNO 1.199 1.275 0.076
HCNO fulminic acid rCN 1.168 1.242 0.074
NO Nitric oxide rNO 1.154 1.227 0.073
NO Nitric oxide rNO 1.154 1.227 0.073
OH Hydroxyl radical rOH 0.970 1.042 0.072
HOBr Hypobromous acid rOH 0.961 1.032 0.071
HO2 Hydroperoxy radical rOH 0.971 1.041 0.070
CH2NOH formaldoxime rHO 0.956 1.026 0.070
CHONH2 formamide rCN 1.350 1.419 0.069
CH3CHNOH Acetaldoxime rOH 0.956 1.025 0.069
CF3COOH trifluoroacetic acid rCF 1.325 1.394 0.069
HF Hydrogen fluoride rHF 0.917 0.985 0.068
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.386 0.067
CH3OH Methyl alcohol rOH 0.956 1.021 0.065
HCNO fulminic acid rHC 1.027 1.092 0.065
CO Carbon monoxide rCO 1.128 1.193 0.064
CF3COOH trifluoroacetic acid rHO 0.960 1.024 0.064
FCO Carbonyl fluoride rCO 1.180 1.244 0.064
N2H2 trans-diazine rNH 1.028 1.091 0.062
ClCOClCO Oxalyl chloride rCC 1.534 1.596 0.062
H2O Water rOH 0.958 1.019 0.061
SiH2Cl2 dichlorosilane rSiCl 2.033 2.094 0.061
CF3COOH trifluoroacetic acid rCO 1.353 1.414 0.061
BH Boron monohydride rBH 1.232 1.172 -0.061
C2N2 Cyanogen rCN 1.154 1.215 0.061
LiO lithium oxide rLiO 1.688 1.628 -0.061
CF3COOH trifluoroacetic acid rCO 1.192 1.252 0.060
VO Vanadium monoxide rVO 1.589 1.530 -0.059
TiH Titanium monohydride rHTi 1.785 1.726 -0.059
SiC silicon monocarbide rCSi 1.722 1.663 -0.058
SF Monosulfur monofluoride rSF 1.599 1.658 0.058
C2H2O4 Oxalic Acid rCO 1.336 1.394 0.058
HCONHCH3 N-methylformamide rCN 1.366 1.424 0.058
HCONHCH3 N-methylformamide rCN 1.366 1.424 0.058
CH3CHNOH Acetaldoxime rCN 1.276 1.333 0.057
C2H2O4 Oxalic Acid rCO 1.205 1.261 0.056
NH2CONH2 Urea rCN 1.378 1.433 0.055
HOBr Hypobromous acid rBrO 1.834 1.889 0.055
AsCl3 Arsenous trichloride rClAs 2.166 2.219 0.054
ClCOClCO Oxalyl chloride rCO 1.182 1.235 0.053
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.483 0.053
CH2NOH formaldoxime rCN 1.276 1.329 0.053
F2 Fluorine diatomic rFF 1.412 1.362 -0.050
180 molecules.