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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 PBE1PBE/6-31G(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.418 0.343
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
C4H10O Methyl propyl ether rCH 1.099 1.396 0.297
CaO Calcium monoxide rOCa 1.822 1.946 0.124
C4H6 1-Methylcyclopropene rCH 1.085 4.208 3.123
C4H6 1-Methylcyclopropene rCH 1.087 3.408 2.321
C4H6 1-Methylcyclopropene rCC 1.476 2.255 0.779
C4H6 1-Methylcyclopropene rCH 1.087 1.825 0.738
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.098 1.758 0.660
C4H6 1-Methylcyclopropene rCH 1.070 1.502 0.432
C4H6 1-Methylcyclopropene rCC 1.515 1.094 -0.421
C4H6 1-Methylcyclopropene rCC 1.300 1.499 0.199
CH3SO2NH2 methanesulfonamide rCN 1.207 1.661 0.454
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
Ar2+ Argon diatomic cation rArAr 2.320 2.490 0.170
Ar2 Argon diatomic rArAr 3.758 3.885 0.127
SeO3 selenium trioxide rSeO 1.688 1.580 -0.107
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
AlP Aluminum monophosphide rAlP 2.400 2.209 -0.191
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
K2 Potassium diatomic rKK 3.905 4.012 0.107
Mg2 Magnesium diatomic rMgMg 3.891 3.562 -0.329
CaC Calcium monocarbide rCCa 2.302 2.414 0.112
25 molecules.