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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 HF/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.427 0.352
C2H4O3 trioxolane124 rCN 1.303 2.155 0.852
C4H10O Methyl propyl ether rCC 1.530 1.085 -0.445
C4H10O Methyl propyl ether rCH 1.099 1.388 0.289
C4H6 1-Methylcyclopropene rCH 1.085 4.170 3.085
C4H6 1-Methylcyclopropene rCH 1.087 3.403 2.316
C4H6 1-Methylcyclopropene rCC 1.476 2.241 0.765
C4H6 1-Methylcyclopropene rCH 1.087 1.806 0.719
C4H6 1-Methylcyclopropene rCH 1.098 1.762 0.664
C4H6 1-Methylcyclopropene rCH 1.098 1.748 0.650
C4H6 1-Methylcyclopropene rCC 1.515 1.082 -0.433
C4H6 1-Methylcyclopropene rCH 1.070 1.494 0.424
C4H6 1-Methylcyclopropene rCC 1.300 1.496 0.196
CH3SO2NH2 methanesulfonamide rCN 1.207 1.637 0.431
F2+ flourine diatomic cation rFF 1.322 1.213 -0.109
FNO Nitrosyl fluoride rNF 1.512 1.385 -0.127
FNO3 Fluorine nitrate rNO 1.507 1.385 -0.122
FNO2 Nitryl fluoride rNF 1.467 1.339 -0.128
N2O4 Dinitrogen tetroxide rNN 1.782 1.590 -0.192
N2O3 Dinitrogen trioxide rNN 1.864 1.596 -0.268
VO Vanadium monoxide rVO 1.589 1.741 0.152
GaP Gallium monophosphide rPGa 2.450 2.306 -0.144
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Ar2 Argon diatomic rArAr 3.758 4.764 1.006
Ar2+ Argon diatomic cation rArAr 2.320 2.438 0.118
BeH beryllium monohydride rBeH 1.343 1.159 -0.184
SeO3 selenium trioxide rSeO 1.688 1.547 -0.140
BeCl beryllium monochloride rBeCl 1.797 1.655 -0.142
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.287 0.247
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
HSSSH trisulfane rHS 1.344 2.059 0.716
Li2 Lithium diatomic rLiLi 2.673 2.783 0.110
Be2 Beryllium diatomic rBeBe 2.460 6.921 4.461
S4 Sulfur tetramer rSS 2.155 1.969 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.265 -0.135
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
Na2 Sodium diatomic rNaNa 3.079 3.193 0.114
Mg2 Magnesium diatomic rMgMg 3.891 7.462 3.572
Al2 Aluminum diatomic rAlAl 2.701 2.548 -0.153
39 molecules.