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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 CCSD/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.311 -107.189
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
CH3CH2SH ethanethiol rCH 1.095 1.825 0.730
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
GaP Gallium monophosphide rPGa 2.450 2.113 -0.337
GaP Gallium monophosphide rPGa 2.450 2.113 -0.337
GaP Gallium monophosphide rPGa 2.450 2.113 -0.337
GaP Gallium monophosphide rPGa 2.450 2.113 -0.337
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.407 0.320
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCC 1.528 1.825 0.297
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
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
Ar2 Argon dimer rArAr 3.758 3.957 0.199
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
GaP Gallium monophosphide rPGa 2.250 2.113 -0.137
GaP Gallium monophosphide rPGa 2.250 2.113 -0.137
GaP Gallium monophosphide rPGa 2.250 2.113 -0.137
GaP Gallium monophosphide rPGa 2.250 2.113 -0.137
GaP Gallium monophosphide rPGa 2.240 2.113 -0.127
GaP Gallium monophosphide rPGa 2.240 2.113 -0.127
GaP Gallium monophosphide rPGa 2.240 2.113 -0.127
GaP Gallium monophosphide rPGa 2.240 2.113 -0.127
CuO Copper Monoxide rCuO 1.724 1.601 -0.124
ClF3 Chlorine trifluoride rFCl 1.597 1.720 0.124
ClF3 Chlorine trifluoride rFCl 1.597 1.720 0.124
PF3 Phosphorus trifluoride rFP 1.561 1.671 0.110
C12H8 biphenylene rCC 1.524 1.424 -0.100
NF3 Nitrogen trifluoride rNF 1.365 1.460 0.095
Na2 Sodium diatomic rNaNa 3.079 3.168 0.089
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
C3H4O Cyclopropanone rCO 1.191 1.271 0.080
C12H8 biphenylene rCC 1.432 1.510 0.078
CuF Copper monofluoride rCuF 1.745 1.672 -0.073
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
FNO Nitrosyl fluoride rNF 1.512 1.441 -0.071
PCl3 Phosphorus trichloride rPCl 2.043 1.975 -0.068
FNO2 Nitryl fluoride rNF 1.467 1.401 -0.066
NaLi lithium sodium rLiNa 2.889 2.950 0.061
CuCl Copper monochloride rCuCl 2.051 1.995 -0.056
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
C4H6 Methylenecyclopropane rCH 1.090 1.040 -0.050
56 molecules.