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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 MP3=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
S4 Sulfur tetramer rSS 2.155 2.860 0.705
ONNO NO dimer rNN 2.236 1.696 -0.540
CH3SO2NH2 methanesulfonamide rCN 1.207 1.654 0.448
CH3CH2SH ethanethiol rCH 1.089 1.516 0.427
CH3CH2SH ethanethiol rCH 1.092 1.516 0.424
C2H4F2 1,2-difluoroethane rCH 1.093 1.507 0.414
C2H4F2 1,2-difluoroethane rCH 1.093 1.496 0.403
S4 Sulfur tetramer rSS 2.155 2.533 0.378
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
GaP Gallium monophosphide rPGa 2.450 2.076 -0.374
CH2CHCH2F Allyl Fluoride rHC 1.130 1.488 0.358
CH3CH2SH ethanethiol rCS 1.820 1.516 -0.304
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
C2H2+ acetylene cation rCH 1.077 1.302 0.226
S4 Sulfur tetramer rSS 1.898 2.116 0.218
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
GaP Gallium monophosphide rPGa 2.250 2.076 -0.174
S3 Sulfur trimer rSS 1.917 2.085 0.168
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
GaP Gallium monophosphide rPGa 2.240 2.076 -0.164
N2 Nitrogen diatomic rNN 1.213 1.086 -0.126
N2 Nitrogen diatomic rNN 1.213 1.086 -0.126
ClF3 Chlorine trifluoride rFCl 1.597 1.712 0.115
ClF3 Chlorine trifluoride rFCl 1.597 1.712 0.115
GaP Gallium monophosphide rPGa 2.110 2.214 0.104
GaP Gallium monophosphide rPGa 2.110 2.214 0.104
GaP Gallium monophosphide rPGa 2.110 2.214 0.104
GaP Gallium monophosphide rPGa 2.110 2.214 0.104
SiP Silicon monophosphide rSiP 2.078 1.980 -0.098
Ar2+ Argon diatomic cation rArAr 2.320 2.416 0.096
S4 Sulfur tetramer rSS 2.155 2.083 -0.072
FNO2 Nitryl fluoride rNF 1.467 1.403 -0.064
HCF Fluoromethylene rCH 1.138 1.076 -0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.489 -0.061
BH Boron monohydride rBH 1.232 1.178 -0.055
CH3CSNH2 Ethanethioamide rHN 1.050 0.999 -0.051
47 molecules.