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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/6-31G(2df,p)

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 2.861 0.706
ONNO NO dimer rNN 2.236 1.683 -0.553
CH3SO2NH2 methanesulfonamide rCN 1.207 1.648 0.442
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
C2H4F2 1,2-difluoroethane rCH 1.093 1.513 0.420
C2H4F2 1,2-difluoroethane rCH 1.093 1.503 0.410
GaP Gallium monophosphide rPGa 2.450 2.063 -0.387
GaP Gallium monophosphide rPGa 2.450 2.063 -0.387
GaP Gallium monophosphide rPGa 2.450 2.063 -0.387
GaP Gallium monophosphide rPGa 2.450 2.063 -0.387
S4 Sulfur tetramer rSS 2.155 2.533 0.378
CH2CHCH2F Allyl Fluoride rHC 1.130 1.494 0.364
C4H10O Methyl propyl ether rCH 1.099 1.399 0.300
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
GaP Gallium monophosphide rPGa 2.450 2.198 -0.252
GaP Gallium monophosphide rPGa 2.450 2.198 -0.252
GaP Gallium monophosphide rPGa 2.450 2.198 -0.252
GaP Gallium monophosphide rPGa 2.450 2.198 -0.252
C2H2+ acetylene cation rCH 1.077 1.308 0.231
S4 Sulfur tetramer rSS 1.898 2.114 0.216
GaP Gallium monophosphide rPGa 2.250 2.063 -0.187
GaP Gallium monophosphide rPGa 2.250 2.063 -0.187
GaP Gallium monophosphide rPGa 2.250 2.063 -0.187
GaP Gallium monophosphide rPGa 2.250 2.063 -0.187
GaP Gallium monophosphide rPGa 2.240 2.063 -0.177
GaP Gallium monophosphide rPGa 2.240 2.063 -0.177
GaP Gallium monophosphide rPGa 2.240 2.063 -0.177
GaP Gallium monophosphide rPGa 2.240 2.063 -0.177
S3 Sulfur trimer rSS 1.917 2.083 0.166
Ar2 Argon diatomic rArAr 3.758 3.897 0.139
CaS Calcium sulfide rSCa 2.318 2.443 0.125
N2 Nitrogen diatomic rNN 1.213 1.094 -0.118
N2 Nitrogen diatomic rNN 1.213 1.094 -0.118
ClF3 Chlorine trifluoride rFCl 1.597 1.712 0.115
ClF3 Chlorine trifluoride rFCl 1.597 1.712 0.115
Ar2+ Argon diatomic cation rArAr 2.320 2.431 0.111
CrH Chromium hydride rHCr 1.655 1.765 0.110
SiP Silicon monophosphide rSiP 2.078 1.977 -0.100
CaO Calcium monoxide rOCa 1.822 1.915 0.093
GaP Gallium monophosphide rPGa 2.110 2.198 0.088
GaP Gallium monophosphide rPGa 2.110 2.198 0.088
GaP Gallium monophosphide rPGa 2.110 2.198 0.088
GaP Gallium monophosphide rPGa 2.110 2.198 0.088
CaBr Calcium monobromide rCaBr 2.594 2.674 0.081
FNO2 Nitryl fluoride rNF 1.467 1.388 -0.079
S4 Sulfur tetramer rSS 2.155 2.081 -0.074
As4 Arsenic tetramer rAsAs 2.435 2.365 -0.070
PS phosphorus sulfide rPS 1.900 1.832 -0.068
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
ZnCN Zinc monocyanide rCZn 1.950 1.895 -0.055
HCF Fluoromethylene rCH 1.138 1.084 -0.054
C2H2+ acetylene cation rCC 1.253 1.306 0.053
CaC Calcium monocarbide rCCa 2.302 2.354 0.053
GaP Gallium monophosphide rPGa 2.250 2.198 -0.052
GaP Gallium monophosphide rPGa 2.250 2.198 -0.052
GaP Gallium monophosphide rPGa 2.250 2.198 -0.052
GaP Gallium monophosphide rPGa 2.250 2.198 -0.052
61 molecules.