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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 QCISD/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 2.027 -0.956
C3H3NO Isoxazole rCH 1.075 1.438 0.363
C2H4O3 trioxolane124 rCN 1.303 2.185 0.882
C4H10O Methyl propyl ether rCC 1.530 1.106 -0.424
C4H10O Methyl propyl ether rCH 1.099 1.411 0.312
C4H6 1-Methylcyclopropene rCH 1.085 4.255 3.170
C4H6 1-Methylcyclopropene rCH 1.087 3.453 2.366
C4H6 1-Methylcyclopropene rCC 1.476 2.281 0.805
C4H6 1-Methylcyclopropene rCH 1.087 1.847 0.760
C4H6 1-Methylcyclopropene rCH 1.098 1.796 0.698
C4H6 1-Methylcyclopropene rCH 1.098 1.781 0.683
C4H6 1-Methylcyclopropene rCH 1.070 1.522 0.452
C4H6 1-Methylcyclopropene rCC 1.515 1.104 -0.411
C4H6 1-Methylcyclopropene rCC 1.300 1.524 0.224
CH3SO2NH2 methanesulfonamide rCN 1.207 1.704 0.497
H2SO4 Sulfuric acid rOH 0.970 2.832 1.862
GaP Gallium monophosphide rPGa 2.450 2.282 -0.168
Ne2 Neon diatomic rNeNe 3.100 2.752 -0.348
Ar2 Argon diatomic rArAr 3.758 4.166 0.408
Ar2+ Argon diatomic cation rArAr 2.320 2.506 0.186
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.313 0.273
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.108 -0.132
HSSSH trisulfane rHS 1.344 2.103 0.759
Be2 Beryllium diatomic rBeBe 2.460 4.989 2.529
AlP Aluminum monophosphide rAlP 2.400 2.270 -0.130
Na2 Sodium diatomic rNaNa 3.079 3.205 0.126
Mg2 Magnesium diatomic rMgMg 3.891 5.409 1.519
Al2 Aluminum diatomic rAlAl 2.701 2.327 -0.374
28 molecules.