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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=FULL/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.820 0.725
CH3CH2SH ethanethiol rCH 1.095 1.817 0.722
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
GaP Gallium monophosphide rPGa 2.450 2.079 -0.371
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.392 0.305
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.820 0.292
CH3CH2SH ethanethiol rCC 1.528 1.817 0.289
GaP Gallium monophosphide rPGa 2.450 2.210 -0.240
GaP Gallium monophosphide rPGa 2.450 2.210 -0.240
GaP Gallium monophosphide rPGa 2.450 2.210 -0.240
GaP Gallium monophosphide rPGa 2.450 2.210 -0.240
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.250 2.079 -0.171
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
GaP Gallium monophosphide rPGa 2.240 2.079 -0.161
Ar2 Argon dimer rArAr 3.758 3.908 0.150
ClF3 Chlorine trifluoride rFCl 1.597 1.715 0.119
ClF3 Chlorine trifluoride rFCl 1.597 1.715 0.119
PF3 Phosphorus trifluoride rFP 1.561 1.669 0.108
C12H8 biphenylene rCC 1.524 1.420 -0.104
GaP Gallium monophosphide rPGa 2.110 2.210 0.100
GaP Gallium monophosphide rPGa 2.110 2.210 0.100
GaP Gallium monophosphide rPGa 2.110 2.210 0.100
GaP Gallium monophosphide rPGa 2.110 2.210 0.100
Na2 Sodium diatomic rNaNa 3.079 2.981 -0.098
FNO Nitrosyl fluoride rNF 1.512 1.415 -0.097
NF3 Nitrogen trifluoride rNF 1.365 1.459 0.094
CHCl3 Chloroform rCCl 1.762 1.680 -0.082
C3H4O Cyclopropanone rCO 1.191 1.270 0.079
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
C12H8 biphenylene rCC 1.432 1.504 0.072
FNO2 Nitryl fluoride rNF 1.467 1.399 -0.068
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
H2O2 Hydrogen peroxide rOO 1.475 1.424 -0.051
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
52 molecules.