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

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.425 0.350
C2H4O3 trioxolane124 rCN 1.303 2.167 0.864
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.403 0.304
CaO Calcium monoxide rOCa 1.822 1.989 0.167
C4H6 1-Methylcyclopropene rCH 1.085 4.210 3.125
C4H6 1-Methylcyclopropene rCH 1.087 3.418 2.331
C4H6 1-Methylcyclopropene rCC 1.476 2.255 0.779
C4H6 1-Methylcyclopropene rCH 1.087 1.824 0.737
C4H6 1-Methylcyclopropene rCH 1.098 1.775 0.677
C4H6 1-Methylcyclopropene rCH 1.098 1.759 0.661
C4H6 1-Methylcyclopropene rCH 1.070 1.507 0.437
C4H6 1-Methylcyclopropene rCC 1.515 1.090 -0.425
C4H6 1-Methylcyclopropene rCC 1.300 1.508 0.208
CH3SO2NH2 methanesulfonamide rCN 1.207 1.656 0.450
N2O4 Dinitrogen tetroxide rNN 1.782 1.663 -0.119
N2O3 Dinitrogen trioxide rNN 1.864 1.711 -0.153
NaK Sodium Potassium rNaK 3.589 3.459 -0.130
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
Ne2 Neon diatomic rNeNe 3.100 2.542 -0.558
Cu2 Copper diatomic rCuCu 2.220 2.049 -0.170
Ar2 Argon diatomic rArAr 3.758 3.960 0.202
Ar2+ Argon diatomic cation rArAr 2.320 2.433 0.113
SeO3 selenium trioxide rSeO 1.688 1.572 -0.115
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.273 0.233
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
HSSSH trisulfane rHS 1.344 2.067 0.724
CrH Chromium hydride rHCr 1.655 1.779 0.124
Be2 Beryllium diatomic rBeBe 2.460 4.132 1.672
CaS Calcium sulfide rSCa 2.318 2.444 0.127
AlP Aluminum monophosphide rAlP 2.400 2.224 -0.176
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
K2 Potassium diatomic rKK 3.905 4.032 0.127
Mg2 Magnesium diatomic rMgMg 3.891 4.488 0.597
34 molecules.