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IV.D.7. (XVIII.A.2.)

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)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 6.724 2.834
FO2 Dioxygen monofluoride rFO 1.649 3.279 1.630
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.349 0.919
ONNO NO dimer rNN 2.236 1.511 -0.725
Be2 Beryllium diatomic rBeBe 2.460 1.780 -0.680
Al2 Aluminum diatomic rAlAl 2.701 2.256 -0.445
K2 Potassium dimer rKK 3.905 4.201 0.296
N2O3 Dinitrogen trioxide rNN 1.864 1.596 -0.268
N2O4 Dinitrogen tetroxide rNN 1.782 1.588 -0.194
FNO Nitrosyl fluoride rNF 1.512 1.384 -0.128
CuCl Copper monochloride rCuCl 2.051 2.177 0.126
FNO3 Fluorine nitrate rNO 1.507 1.382 -0.125
Na2 Sodium diatomic rNaNa 3.079 3.194 0.115
NaLi lithium sodium rLiNa 2.889 3.001 0.112
Li2 Lithium diatomic rLiLi 2.673 2.785 0.112
Si2 Silicon diatomic rSiSi 2.246 2.138 -0.108
HNO2 Nitrous acid rNO 1.442 1.341 -0.101
LiO lithium oxide rLiO 1.688 1.589 -0.099
H2O2 Hydrogen peroxide rOO 1.475 1.382 -0.093
F3NO Nitrogen trifluoride oxide rNF 1.431 1.339 -0.092
KBr Potassium Bromide rKBr 2.821 2.913 0.092
ClNO2 Nitryl chloride rNCl 1.840 1.748 -0.092
NO3 Nitrogen trioxide rNO 1.238 1.329 0.091
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.987 -0.089
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.326 -0.088
F2 Fluorine diatomic rFF 1.412 1.325 -0.087
O3 Ozone rOO 1.278 1.192 -0.086
CH2O2 Dioxirane rOO 1.516 1.431 -0.085
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.323 -0.084
HOF Hypofluorous acid rFO 1.442 1.359 -0.083
CuF Copper monofluoride rCuF 1.745 1.826 0.081
PCl5 Phosphorus pentachloride rPCl 2.214 2.134 -0.080
KCl Potassium Chloride rKCl 2.667 2.746 0.079
CH3ONO Methyl nitrite rNO 1.398 1.320 -0.078
BO2 Boron dioxide rBO 1.265 1.188 -0.077
FNO3 Fluorine nitrate rFO 1.409 1.332 -0.077
HNO3 Nitric acid rNO 1.406 1.330 -0.076
CH3NO3 Methyl nitrate rNO 1.402 1.326 -0.076
F2O Difluorine monoxide rFO 1.405 1.330 -0.075
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.326 -0.074
C2Cl2 dichloroacetylene rCC 1.246 1.174 -0.072
CuO Copper Monoxide rCuO 1.724 1.795 0.071
HPO HPO rPO 1.512 1.444 -0.068
AlO Aluminum monoxide rAlO 1.618 1.686 0.068
NF2 Difluoroamino radical rNF 1.370 1.304 -0.066
KH Potassium hydride rHK 2.243 2.308 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
ClNO Nitrosyl chloride rNCl 1.975 1.911 -0.064
ClFO3 Perchloryl fluoride rFCl 1.598 1.534 -0.064
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.343 -0.062
N2F2 (Z)-Difluorodiazene rNF 1.384 1.323 -0.061
BrF5 bromine pentafluoride rFBr 1.774 1.714 -0.060
HNO Nitrosyl hydride rNH 1.090 1.031 -0.060
NH2OH hydroxylamine rNO 1.453 1.394 -0.059
C3H8O2 Propylene glycol rOH 1.000 0.941 -0.059
SO Sulfur monoxide rOS 1.500 1.442 -0.058
SO Sulfur monoxide rOS 1.500 1.442 -0.058
SO Sulfur monoxide rOS 1.500 1.442 -0.058
SO Sulfur monoxide rOS 1.500 1.442 -0.058
SO2Cl2 Sulfuryl chloride rSO 1.443 1.385 -0.058
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
C3H8O2 1,3-Propanediol rCH 1.140 1.084 -0.056
C6H5OCH3 Anisole rCO 1.399 1.343 -0.056
C6H6 Fulvene rCH 1.130 1.074 -0.056
C5H12O Butane, 1-methoxy- rCO 1.448 1.392 -0.056
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.505 -0.055
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.077 -0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.543 -0.053
CH3CH2NH2 Ethylamine rNH 1.052 0.999 -0.053
HOBr Hypobromous acid rBrO 1.834 1.781 -0.053
HOBr Hypobromous acid rBrO 1.834 1.781 -0.053
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.073 -0.053
C5H10 2-Pentene, (E)- rCC 1.576 1.524 -0.052
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.325 -0.052
SeO2 Selenium dioxide rSeO 1.607 1.555 -0.052
Cl2O Dichlorine monoxide rClO 1.696 1.646 -0.050
77 molecules.