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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 B1B95/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.313 -107.187
Ne2 Neon dimer rNeNe 3.100 4.340 1.240
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
C3H6O 2-Propen-1-ol rOH 0.960 1.491 0.531
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.529 0.438
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH3CH2SH ethanethiol rCH 1.089 1.516 0.427
CH3CH2SH ethanethiol rCH 1.089 1.515 0.426
CH3CH2SH ethanethiol rCH 1.092 1.516 0.424
CH3CH2SH ethanethiol rCH 1.092 1.515 0.423
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.512 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.523 0.410
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.519 0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.095 -0.401
NH3NH3 Ammonia Dimer rCC 1.394 1.005 -0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.491 0.380
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
GaP Gallium monophosphide rPGa 2.450 2.091 -0.359
Al2 Aluminum diatomic rAlAl 2.701 3.034 0.333
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.403 0.316
C3H3NO Oxazole rCH 1.075 1.384 0.309
ONNO NO dimer rNN 2.236 1.928 -0.308
AlP Aluminum monophosphide rAlP 2.400 2.093 -0.307
AlP Aluminum monophosphide rAlP 2.400 2.093 -0.307
AlP Aluminum monophosphide rAlP 2.400 2.093 -0.307
CH3CH2SH ethanethiol rCS 1.820 1.515 -0.305
CH3CH2SH ethanethiol rCS 1.820 1.516 -0.304
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
C4H8O2 1,3-Dioxane rCH 1.095 1.398 0.303
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
C4H8O2 Ethyl acetate rCO 1.203 1.498 0.295
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.515 0.290
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.512 -0.284
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.513 -0.283
Ar2 Argon dimer rArAr 3.758 4.034 0.276
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.294 0.254
B2 Boron diatomic rBB 1.590 1.374 -0.216
Mg2 Magnesium diatomic rMgMg 3.891 3.682 -0.209
Mg2 Magnesium diatomic rMgMg 3.891 3.682 -0.209
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.207
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.207
GaP Gallium monophosphide rPGa 2.450 2.246 -0.204
GaP Gallium monophosphide rPGa 2.450 2.246 -0.204
GaP Gallium monophosphide rPGa 2.450 2.246 -0.204
GaP Gallium monophosphide rPGa 2.450 2.246 -0.204
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
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 2.093 -0.167
AlP Aluminum monophosphide rAlP 2.260 2.093 -0.167
AlP Aluminum monophosphide rAlP 2.260 2.093 -0.167
CH3CH2O Ethoxy radical rCC 1.521 1.358 -0.163
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
GaP Gallium monophosphide rPGa 2.250 2.091 -0.159
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.752 0.156
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
GaP Gallium monophosphide rPGa 2.240 2.091 -0.149
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.099 -0.141
GaP Gallium monophosphide rPGa 2.110 2.246 0.136
GaP Gallium monophosphide rPGa 2.110 2.246 0.136
GaP Gallium monophosphide rPGa 2.110 2.246 0.136
GaP Gallium monophosphide rPGa 2.110 2.246 0.136
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
C5H8O Cyclopentanone rCH 1.095 1.207 0.112
C12H8 biphenylene rCC 1.524 1.417 -0.107
C12H8 biphenylene rCC 1.524 1.417 -0.107
C3H3NO Oxazole rCN 1.395 1.289 -0.106
AlN Aluminum nitride rNAl 1.786 1.698 -0.089
SiP Silicon monophosphide rSiP 2.078 1.989 -0.089
ClFO3 Perchloryl fluoride rFCl 1.598 1.685 0.087
Be2 Beryllium diatomic rBeBe 2.460 2.545 0.085
CO Carbon monoxide rCO 1.128 1.204 0.076
C2 Carbon diatomic rCC 1.243 1.315 0.072
C2 Carbon diatomic rCC 1.243 1.315 0.072
C12H8 biphenylene rCC 1.432 1.502 0.070
C12H8 biphenylene rCC 1.432 1.502 0.070
CHCCH2CH3 1-Butyne rCC 1.457 1.527 0.070
SiC silicon monocarbide rCSi 1.722 1.653 -0.068
SiC silicon monocarbide rCSi 1.722 1.653 -0.068
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.512 -0.068
SiC silicon monocarbide rCSi 1.722 1.655 -0.067
B2 Boron diatomic rBB 1.590 1.657 0.067
BC boron monocarbide rBC 1.491 1.426 -0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.486 -0.064
SO2F2 Sulfuryl fluoride rFS 1.530 1.593 0.063
Ne2+ Neon dimer cation rNeNe 1.765 1.828 0.063
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.665 0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
AlCl Aluminum monochloride rAlCl 2.130 2.191 0.061
BHCl2 Borane, dichloro- rBH 1.130 1.190 0.060
HClO4 perchloric acid rOCl 1.404 1.464 0.060
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
C5H10 2-Pentene, (E)- rCC 1.576 1.518 -0.058
BN boron nitride rBN 1.325 1.268 -0.057
SiF3 Silicon trifluoride radical rFSi 1.565 1.622 0.057
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.056
SiF2 Silicon difluoride rFSi 1.590 1.646 0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.056
ClF3 Chlorine trifluoride rFCl 1.697 1.752 0.056
F2SO Thionyl Fluoride rFS 1.585 1.641 0.056
N2O3 Dinitrogen trioxide rNN 1.864 1.808 -0.056
BN boron nitride rBN 1.325 1.269 -0.056
PF3 Phosphorus trifluoride rFP 1.561 1.616 0.055
SiF silicon monofluoride rSiF 1.604 1.660 0.055
SiF silicon monofluoride rSiF 1.604 1.660 0.055
HClO4 perchloric acid rOCl 1.641 1.694 0.053
SiH3F monofluorosilane rSiF 1.595 1.646 0.052
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.591 0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
PF phosphorus monofluoride rFP 1.593 1.644 0.051
ClFO3 Perchloryl fluoride rClO 1.400 1.451 0.051
H2SO4 Sulfuric acid rSO 1.574 1.624 0.050
F3PO Phosphoryl fluoride rFP 1.524 1.574 0.050
139 molecules.