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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.291 -107.209
Ar2 Argon dimer rArAr 3.758 5.699 1.941
H2ONH3 Water Ammonia Dimer rNH 2.983 1.931 -1.052
CH3CH2SH ethanethiol rCH 1.095 1.850 0.755
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.542 0.451
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
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 1.016 -0.378
NH3NH3 Ammonia Dimer rCC 1.394 1.016 -0.378
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
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
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
CH3CH2SH ethanethiol rCC 1.528 1.850 0.322
C3H3NO Oxazole rCH 1.075 1.393 0.317
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C4H8O2 Ethyl acetate rCO 1.203 1.509 0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
AlP Aluminum monophosphide rAlP 2.400 2.094 -0.306
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
CH3CH2SH ethanethiol rCS 1.820 1.528 -0.292
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
ClF3 Chlorine trifluoride rFCl 1.597 1.772 0.175
ClF3 Chlorine trifluoride rFCl 1.597 1.772 0.175
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
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.260 2.094 -0.166
AlP Aluminum monophosphide rAlP 2.400 2.237 -0.163
AlP Aluminum monophosphide rAlP 2.400 2.237 -0.163
AlP Aluminum monophosphide rAlP 2.400 2.237 -0.163
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
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
GaP Gallium monophosphide rPGa 2.110 2.228 0.118
GaP Gallium monophosphide rPGa 2.110 2.228 0.118
GaP Gallium monophosphide rPGa 2.110 2.228 0.118
GaP Gallium monophosphide rPGa 2.110 2.228 0.118
C3H3NO Oxazole rCN 1.395 1.295 -0.100
C12H8 biphenylene rCC 1.524 1.424 -0.100
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.688 0.085
CHCCH2CH3 1-Butyne rCC 1.457 1.541 0.084
ClS2 Sulfur chloride rSCl 2.071 2.152 0.081
C12H8 biphenylene rCC 1.432 1.510 0.078
ClF3 Chlorine trifluoride rFCl 1.697 1.772 0.076
ClF3 Chlorine trifluoride rFCl 1.697 1.772 0.076
S2Cl2 Disulfur dichloride rSCl 2.057 2.127 0.070
Ne2+ Neon dimer cation rNeNe 1.765 1.834 0.069
C2 Carbon diatomic rCC 1.243 1.311 0.069
B2 Boron diatomic rBB 1.590 1.525 -0.065
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.775 0.062
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.600 0.061
ClNO2 Nitryl chloride rNCl 1.840 1.899 0.059
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.058
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.044 0.057
OClO Chlorine dioxide rClO 1.470 1.526 0.057
B2 Boron diatomic rBB 1.590 1.645 0.055
H2SO4 Sulfuric acid rSO 1.574 1.629 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
BN boron nitride rBN 1.325 1.272 -0.053
SCl2 Sulfur dichloride rSCl 2.014 2.067 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
SCl sulfur monochloride rSCl 1.975 2.026 0.051
90 molecules.