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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 B3LYPultrafine/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.309 -107.191
Ar2 Argon dimer rArAr 3.758 5.740 1.982
H2ONH3 Water Ammonia Dimer rNH 2.983 1.943 -1.040
CH3CH2SH ethanethiol rCH 1.095 1.843 0.748
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
C3H6O 2-Propen-1-ol rOH 0.960 1.495 0.535
Be2 Beryllium diatomic rBeBe 2.460 2.004 -0.456
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.495 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
GaP Gallium monophosphide rPGa 2.450 2.103 -0.347
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.409 0.322
CH3CH2SH ethanethiol rCC 1.528 1.843 0.315
C3H3NO Oxazole rCH 1.075 1.388 0.313
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
AlP Aluminum monophosphide rAlP 2.400 2.091 -0.309
C4H8O2 Ethyl acetate rCO 1.203 1.506 0.303
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.519 0.294
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.295 0.255
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
GaP Gallium monophosphide rPGa 2.450 2.261 -0.189
AlP Aluminum monophosphide rAlP 2.400 2.230 -0.170
AlP Aluminum monophosphide rAlP 2.400 2.230 -0.170
AlP Aluminum monophosphide rAlP 2.400 2.230 -0.170
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
AlP Aluminum monophosphide rAlP 2.260 2.091 -0.169
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
ClF3 Chlorine trifluoride rFCl 1.597 1.751 0.154
GaP Gallium monophosphide rPGa 2.110 2.261 0.151
GaP Gallium monophosphide rPGa 2.110 2.261 0.151
GaP Gallium monophosphide rPGa 2.110 2.261 0.151
GaP Gallium monophosphide rPGa 2.110 2.261 0.151
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.250 2.103 -0.147
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
GaP Gallium monophosphide rPGa 2.240 2.103 -0.137
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
C5H8O Cyclopentanone rCH 1.095 1.204 0.109
C3H3NO Oxazole rCN 1.395 1.289 -0.107
C12H8 biphenylene rCC 1.524 1.418 -0.106
C12H8 biphenylene rCC 1.524 1.418 -0.106
CHCCH2CH3 1-Butyne rCC 1.457 1.536 0.079
Ne2+ Neon dimer cation rNeNe 1.765 1.842 0.077
SiC silicon monocarbide rCSi 1.722 1.646 -0.076
C12H8 biphenylene rCC 1.432 1.507 0.075
C12H8 biphenylene rCC 1.432 1.506 0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.098 0.068
ClFO3 Perchloryl fluoride rFCl 1.598 1.664 0.066
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
ClNO2 Nitryl chloride rNCl 1.840 1.905 0.065
BN boron nitride rBN 1.325 1.264 -0.061
C2 Carbon diatomic rCC 1.243 1.302 0.059
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
GaAs Gallium arsenide rGaAs 2.530 2.588 0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
ClS2 Sulfur chloride rSCl 2.071 2.125 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
SOCl2 thionyl chloride rSCl 2.076 2.130 0.054
GaAs Gallium arsenide rGaAs 2.530 2.581 0.051
S2Cl2 Disulfur dichloride rSCl 2.057 2.108 0.051
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
91 molecules.