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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 mPW1PW91/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.421 0.346
C2H4O3 trioxolane124 rCN 1.303 2.174 0.871
C4H10O Methyl propyl ether rCC 1.530 1.101 -0.429
C4H10O Methyl propyl ether rCH 1.099 1.399 0.300
C4H6 1-Methylcyclopropene rCH 1.085 4.225 3.140
C4H6 1-Methylcyclopropene rCH 1.087 3.419 2.332
C4H6 1-Methylcyclopropene rCC 1.476 2.265 0.789
C4H6 1-Methylcyclopropene rCH 1.087 1.838 0.751
C4H6 1-Methylcyclopropene rCH 1.098 1.787 0.689
C4H6 1-Methylcyclopropene rCH 1.098 1.766 0.668
C4H6 1-Methylcyclopropene rCH 1.070 1.507 0.437
C4H6 1-Methylcyclopropene rCC 1.515 1.101 -0.414
C4H6 1-Methylcyclopropene rCC 1.300 1.506 0.206
CH3SO2NH2 methanesulfonamide rCN 1.207 1.698 0.491
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
Ne2 Neon diatomic rNeNe 3.100 2.841 -0.259
ClOOCl Dichlorine dioxide rOO 1.426 1.309 -0.117
Ar2 Argon diatomic rArAr 3.758 4.038 0.280
Ar2+ Argon diatomic cation rArAr 2.320 2.575 0.255
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.304 0.264
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.102 -0.138
HSSSH trisulfane rHS 1.344 2.081 0.737
AlP Aluminum monophosphide rAlP 2.400 2.228 -0.172
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.298
Al2 Aluminum diatomic rAlAl 2.701 2.495 -0.206
26 molecules.