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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/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.433 0.358
C2H4O3 trioxolane124 rCN 1.303 2.176 0.873
C4H10O Methyl propyl ether rCC 1.530 1.097 -0.433
C4H10O Methyl propyl ether rCH 1.099 1.409 0.310
ZnS Zinc sulfide rSZn 2.046 2.170 0.123
C4H6 1-Methylcyclopropene rCH 1.085 4.228 3.143
C4H6 1-Methylcyclopropene rCH 1.087 3.435 2.348
C4H6 1-Methylcyclopropene rCC 1.476 2.268 0.792
C4H6 1-Methylcyclopropene rCH 1.087 1.832 0.745
C4H6 1-Methylcyclopropene rCH 1.098 1.783 0.685
C4H6 1-Methylcyclopropene rCH 1.098 1.767 0.669
C4H6 1-Methylcyclopropene rCH 1.070 1.515 0.445
C4H6 1-Methylcyclopropene rCC 1.515 1.094 -0.421
C4H6 1-Methylcyclopropene rCC 1.300 1.518 0.218
CH3SO2NH2 methanesulfonamide rCN 1.207 1.674 0.467
N2O3 Dinitrogen trioxide rNN 1.864 1.751 -0.113
GaP Gallium monophosphide rPGa 2.450 2.270 -0.180
Ne2 Neon diatomic rNeNe 3.100 2.831 -0.269
Ar2 Argon diatomic rArAr 3.758 4.436 0.678
Ar2+ Argon diatomic cation rArAr 2.320 2.493 0.173
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
HSSSH trisulfane rHS 1.344 2.090 0.746
Be2 Beryllium diatomic rBeBe 2.460 5.092 2.632
AlP Aluminum monophosphide rAlP 2.400 2.230 -0.170
AlP Aluminum monophosphide rAlP 2.220 2.104 -0.116
Mg2 Magnesium diatomic rMgMg 3.891 5.186 1.296
Al2 Aluminum diatomic rAlAl 2.701 2.485 -0.216
28 molecules.