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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 TPSSh/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.312 -107.188
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
C3H6O 2-Propen-1-ol rOH 0.960 1.507 0.547
Mg2 Magnesium diatomic rMgMg 3.891 3.359 -0.532
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.554 0.463
CH3CH2SH ethanethiol rCH 1.089 1.541 0.452
CH3CH2SH ethanethiol rCH 1.092 1.541 0.449
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.096 -0.426
Be2 Beryllium diatomic rBeBe 2.460 2.036 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.509 0.398
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.462 0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
GaP Gallium monophosphide rPGa 2.450 2.086 -0.364
NH3NH3 Ammonia Dimer rCC 1.389 1.031 -0.358
C3H3NO Oxazole rCH 1.075 1.421 0.346
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.542 0.317
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C4H8O2 Ethyl acetate rCO 1.203 1.516 0.313
CH3CH2SH ethanethiol rCS 1.820 1.541 -0.279
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
AlP Aluminum monophosphide rAlP 2.400 2.210 -0.190
AlP Aluminum monophosphide rAlP 2.400 2.210 -0.190
AlP Aluminum monophosphide rAlP 2.400 2.210 -0.190
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
CaH Calcium monohydride rHCa 2.003 2.173 0.170
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
GaP Gallium monophosphide rPGa 2.250 2.086 -0.164
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
GaP Gallium monophosphide rPGa 2.240 2.086 -0.154
Ar2 Argon dimer rArAr 3.758 3.907 0.149
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
GaP Gallium monophosphide rPGa 2.110 2.250 0.140
C5H8O Cyclopentanone rCH 1.095 1.233 0.138
Be2 Beryllium diatomic rBeBe 2.460 2.579 0.119
O2 Oxygen diatomic rOO 1.208 1.309 0.102
OH- hydroxide anion rOH 0.964 1.065 0.101
HO2 Hydroperoxy radical rOO 1.331 1.430 0.099
CHCCH2CH3 1-Butyne rCC 1.457 1.556 0.099
C12H8 biphenylene rCC 1.432 1.530 0.098
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.503 0.096
NaF sodium fluoride rNaF 1.926 1.834 -0.092
O2+ diatomic oxygen cation rOO 1.116 1.209 0.092
ClF3 Chlorine trifluoride rFCl 1.597 1.687 0.090
ClF3 Chlorine trifluoride rFCl 1.597 1.687 0.090
C2 Carbon diatomic rCC 1.243 1.331 0.088
C12H8 biphenylene rCC 1.524 1.436 -0.088
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.688 0.085
O2- oxygen diatomic anion rOO 1.350 1.435 0.085
CH3CHNOH Acetaldoxime rNO 1.408 1.493 0.085
C3H3NO Oxazole rCN 1.395 1.313 -0.082
FO Oxygen monofluoride rFO 1.354 1.435 0.081
CH2NOH formaldoxime rN-O 1.408 1.487 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
BrO Bromine monoxide rOBr 1.718 1.795 0.078
B2 Boron diatomic rBB 1.590 1.666 0.076
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.495 0.074
SiC silicon monocarbide rCSi 1.722 1.652 -0.070
NO2 Nitrogen dioxide rNO 1.193 1.261 0.067
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.472 0.067
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.496 0.066
SO Sulfur monoxide rSO 1.481 1.542 0.061
SO Sulfur monoxide rSO 1.481 1.542 0.061
CHFClBr fluorochlorobromomethane rCCl 1.745 1.806 0.061
H2O2 Hydrogen peroxide rOO 1.475 1.535 0.060
FNO2 Nitryl fluoride rNO 1.180 1.240 0.060
LiS Lithium monosulfide rLiS 2.150 2.209 0.060
LiCl lithium chloride rLiCl 2.021 2.079 0.058
HCNO fulminic acid rNO 1.199 1.256 0.057
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.272 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.594 0.055
H2O2 Hydrogen peroxide rOH 0.950 1.004 0.054
N2O Nitrous oxide rNO 1.184 1.237 0.053
FCO Carbonyl fluoride rCF 1.326 1.379 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.053
HF Hydrogen fluoride rHF 0.917 0.969 0.053
C2H4O4 Formic acid dimer rCO 1.217 1.269 0.052
NO Nitric oxide rNO 1.154 1.205 0.051
C3H3NO Oxazole rCO 1.357 1.408 0.050
AlP Aluminum monophosphide rAlP 2.260 2.210 -0.050
AlP Aluminum monophosphide rAlP 2.260 2.210 -0.050
AlP Aluminum monophosphide rAlP 2.260 2.210 -0.050
111 molecules.