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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 B1B95/6-31G(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
C3H3NO Isoxazole rCH 1.075 1.415 0.340
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.395 0.296
CaO Calcium monoxide rOCa 1.822 1.948 0.126
C4H6 1-Methylcyclopropene rCH 1.085 4.199 3.114
C4H6 1-Methylcyclopropene rCH 1.087 3.402 2.315
C4H6 1-Methylcyclopropene rCC 1.476 2.249 0.773
C4H6 1-Methylcyclopropene rCH 1.087 1.821 0.734
C4H6 1-Methylcyclopropene rCH 1.098 1.774 0.676
C4H6 1-Methylcyclopropene rCH 1.098 1.754 0.656
C4H6 1-Methylcyclopropene rCH 1.070 1.499 0.429
C4H6 1-Methylcyclopropene rCC 1.515 1.091 -0.424
C4H6 1-Methylcyclopropene rCC 1.300 1.496 0.196
CH3SO2NH2 methanesulfonamide rCN 1.207 1.657 0.450
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
Ne2 Neon diatomic rNeNe 3.100 2.584 -0.516
Ar2 Argon diatomic rArAr 3.758 4.029 0.271
Ar2+ Argon diatomic cation rArAr 2.320 2.506 0.186
SeO3 selenium trioxide rSeO 1.688 1.578 -0.110
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.266 0.226
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.075 -0.165
HSSSH trisulfane rHS 1.344 2.051 0.707
AlP Aluminum monophosphide rAlP 2.400 2.207 -0.193
AlP Aluminum monophosphide rAlP 2.220 2.072 -0.148
Mg2 Magnesium diatomic rMgMg 3.891 3.642 -0.248
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
27 molecules.