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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-pVTZ

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 2.172 0.869
C4H10O Methyl propyl ether rCC 1.530 1.091 -0.439
C4H10O Methyl propyl ether rCH 1.099 1.399 0.300
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 3.153 1.807
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 2.533 1.027
C4H6 1-Methylcyclopropene rCH 1.085 4.194 3.109
C4H6 1-Methylcyclopropene rCH 1.087 3.402 2.315
C4H6 1-Methylcyclopropene rCC 1.476 2.248 0.772
C4H6 1-Methylcyclopropene rCH 1.087 1.824 0.737
C4H6 1-Methylcyclopropene rCH 1.098 1.773 0.675
C4H6 1-Methylcyclopropene rCH 1.098 1.753 0.655
C4H6 1-Methylcyclopropene rCH 1.070 1.500 0.430
C4H6 1-Methylcyclopropene rCC 1.515 1.090 -0.425
C4H6 1-Methylcyclopropene rCC 1.300 1.500 0.200
CH3SO2NH2 methanesulfonamide rCN 1.207 1.667 0.460
GaP Gallium monophosphide rPGa 2.450 2.235 -0.215
Ne2 Neon diatomic rNeNe 3.100 2.948 -0.152
Ar2 Argon diatomic rArAr 3.758 4.362 0.604
Ar2+ Argon diatomic cation rArAr 2.320 2.495 0.175
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
HSSSH trisulfane rHS 1.344 2.061 0.717
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
Mg2 Magnesium diatomic rMgMg 3.891 3.599 -0.291
Al2 Aluminum diatomic rAlAl 2.701 2.483 -0.218
27 molecules.