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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 MP2=FULL/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.416 0.341
C2H4O3 trioxolane124 rCN 1.303 2.174 0.871
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.409 0.310
C4H6 1-Methylcyclopropene rCH 1.085 4.222 3.137
C4H6 1-Methylcyclopropene rCH 1.087 3.420 2.333
C4H6 1-Methylcyclopropene rCC 1.476 2.260 0.784
C4H6 1-Methylcyclopropene rCH 1.087 1.830 0.743
C4H6 1-Methylcyclopropene rCH 1.098 1.777 0.679
C4H6 1-Methylcyclopropene rCH 1.098 1.760 0.662
C4H6 1-Methylcyclopropene rCH 1.070 1.512 0.442
C4H6 1-Methylcyclopropene rCC 1.515 1.091 -0.424
C4H6 1-Methylcyclopropene rCC 1.300 1.514 0.214
CH3SO2NH2 methanesulfonamide rCN 1.207 1.671 0.464
ClFO3 Perchloryl fluoride rFCl 1.598 1.711 0.113
FO Oxygen monofluoride rFO 1.354 1.498 0.144
GaP Gallium monophosphide rPGa 2.450 2.209 -0.241
Ne2 Neon diatomic rNeNe 3.100 2.818 -0.282
NaO sodium monoxide rONa 2.052 1.945 -0.106
Ar2 Argon diatomic rArAr 3.758 4.337 0.579
Ar2+ Argon diatomic cation rArAr 2.320 2.485 0.165
ClNO2 Nitryl chloride rNCl 1.840 1.952 0.112
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.252 0.212
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.068 -0.172
HSSSH trisulfane rHS 1.344 2.076 0.732
Be2 Beryllium diatomic rBeBe 2.460 2.917 0.457
FOO Dioxygen monofluoride radical rFO 1.649 1.375 -0.274
AlP Aluminum monophosphide rAlP 2.400 2.192 -0.208
AlP Aluminum monophosphide rAlP 2.220 2.047 -0.173
Mg2 Magnesium diatomic rMgMg 3.891 4.314 0.424
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.707 0.104
Al2 Aluminum diatomic rAlAl 2.701 2.465 -0.236
32 molecules.