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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/6-311+G(3df,2p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.427 0.352
C4H10O Methyl propyl ether rCC 1.530 1.085 -0.445
C4H10O Methyl propyl ether rCH 1.099 1.387 0.288
C4H6 1-Methylcyclopropene rCH 1.085 4.171 3.086
C4H6 1-Methylcyclopropene rCH 1.087 3.403 2.316
C4H6 1-Methylcyclopropene rCC 1.476 2.242 0.766
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
CuCl Copper monochloride rCuCl 2.051 2.177 0.126
F2+ flourine diatomic cation rFF 1.322 1.210 -0.112
HNO2 Nitrous acid rNO 1.442 1.341 -0.101
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
FNO3 Fluorine nitrate rNO 1.507 1.382 -0.125
N2O4 Dinitrogen tetroxide rNN 1.782 1.588 -0.194
N2O3 Dinitrogen trioxide rNN 1.864 1.596 -0.268
SiP Silicon monophosphide rSiP 2.078 1.962 -0.116
NaLi lithium sodium rLiNa 2.889 3.001 0.112
NaO sodium monoxide rONa 2.052 1.951 -0.101
Ar2 Argon diatomic rArAr 3.758 5.082 1.324
Si2 Silicon diatomic rSiSi 2.246 2.138 -0.108
Li2 Lithium diatomic rLiLi 2.673 2.785 0.112
S4 Sulfur tetramer rSS 2.155 1.956 -0.199
Na2 Sodium diatomic rNaNa 3.079 3.194 0.115
K2 Potassium diatomic rKK 3.905 4.201 0.296
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Al2 Aluminum diatomic rAlAl 2.701 2.256 -0.445
30 molecules.