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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/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 2.518 -1.373
ONNO NO dimer rNN 2.236 1.509 -0.727
Be2 Beryllium diatomic rBeBe 2.460 1.804 -0.656
Ne2 Neon dimer rNeNe 3.100 2.635 -0.465
Al2 Aluminum diatomic rAlAl 2.701 2.257 -0.444
C4H6O2 2,3-Butanedione rCH 1.114 1.541 0.427
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
Al2 Aluminum diatomic rAlAl 2.701 2.999 0.298
C4H8O2 1,3-Dioxane rCH 1.095 1.381 0.286
N2O3 Dinitrogen trioxide rNN 1.864 1.582 -0.282
B2 Boron diatomic rBB 1.590 1.338 -0.252
N2O4 Dinitrogen tetroxide rNN 1.782 1.579 -0.203
Si2 Silicon diatomic rSiSi 2.246 2.057 -0.189
Na2+ sodium dimer cation rNaNa 3.540 3.700 0.160
FNO Nitrosyl fluoride rNF 1.512 1.371 -0.141
Li2 Lithium diatomic rLiLi 2.673 2.807 0.134
FNO3 Fluorine nitrate rNO 1.507 1.381 -0.126
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
Si2 Silicon diatomic rSiSi 2.246 2.140 -0.106
CaCl calcium monochloride rClCa 2.437 2.543 0.106
NaLi lithium sodium rLiNa 2.889 2.994 0.105
NaK Sodium Potassium rNaK 3.589 3.688 0.099
CO Carbon monoxide rCO 1.206 1.107 -0.099
CO Carbon monoxide rCO 1.206 1.107 -0.099
HNO2 Nitrous acid rNO 1.442 1.343 -0.099
CaH Calcium monohydride rHCa 2.003 2.100 0.097
F3NO Nitrogen trifluoride oxide rNF 1.431 1.339 -0.092
BN boron nitride rBN 1.325 1.236 -0.089
H2O2 Hydrogen peroxide rOO 1.475 1.387 -0.088
B2 Boron diatomic rBB 1.590 1.504 -0.086
LiO lithium oxide rLiO 1.688 1.603 -0.085
F2 Fluorine diatomic rFF 1.412 1.328 -0.083
O3 Ozone rOO 1.278 1.195 -0.083
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.331 -0.083
ClNO2 Nitryl chloride rNCl 1.840 1.757 -0.083
Cu2 Copper dimer rCuCu 2.220 2.138 -0.082
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.325 -0.082
HOF Hypofluorous acid rFO 1.442 1.361 -0.081
CH2O2 Dioxirane rOO 1.516 1.435 -0.081
SO2Cl2 Sulfuryl chloride rSCl 2.076 1.996 -0.080
F2O Difluorine monoxide rFO 1.412 1.333 -0.079
KCl Potassium Chloride rKCl 2.667 2.743 0.077
PCl5 Phosphorus pentachloride rPCl 2.214 2.138 -0.076
BO2 Boron dioxide rBO 1.265 1.189 -0.076
CH3ONO Methyl nitrite rNO 1.398 1.323 -0.075
HNO3 Nitric acid rNO 1.406 1.331 -0.075
FNO3 Fluorine nitrate rFO 1.409 1.334 -0.075
CH3NO3 Methyl nitrate rNO 1.402 1.328 -0.074
BrF5 bromine pentafluoride rFBr 1.774 1.700 -0.074
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.327 -0.073
KBr Potassium Bromide rKBr 2.821 2.892 0.071
As2 Arsenic diatomic rAsAs 2.103 2.032 -0.071
KH Potassium hydride rHK 2.243 2.313 0.070
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.351 -0.070
C2Cl2 dichloroacetylene rCC 1.246 1.177 -0.069
AlN Aluminum nitride rNAl 1.786 1.719 -0.067
AlO Aluminum monoxide rAlO 1.618 1.684 0.066
HOBr Hypobromous acid rBrO 1.834 1.768 -0.066
Se2 Selenium diatomic rSeSe 2.166 2.101 -0.065
NF2 Difluoroamino radical rNF 1.370 1.306 -0.064
HPO HPO rPO 1.512 1.448 -0.064
Se2 Selenium diatomic rSeSe 2.166 2.102 -0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
CaOH Calcium monohydroxide rOCa 1.976 2.037 0.061
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.345 -0.060
N2F2 (Z)-Difluorodiazene rNF 1.384 1.325 -0.059
ClNO Nitrosyl chloride rNCl 1.975 1.916 -0.059
C3H8O2 Propylene glycol rOH 1.000 0.942 -0.058
BrF3 Bromine trifluoride rFBr 1.721 1.663 -0.058
B3N3H6 borazine rHN 1.050 0.993 -0.057
HNO Nitrosyl hydride rNH 1.090 1.033 -0.057
BrF3 Bromine trifluoride rFBr 1.810 1.753 -0.057
ClFO3 Perchloryl fluoride rFCl 1.598 1.542 -0.056
S2Cl2 Disulfur dichloride rSS 1.931 1.987 0.056
P2+ phosphorus dimer cation rPP 1.986 1.930 -0.056
C5H12O Butane, 1-methoxy- rCO 1.448 1.392 -0.056
ClF+ clorine monofluoride cation rFCl 1.448 1.503 0.055
NH2OH hydroxylamine rNO 1.453 1.398 -0.055
SeO2 Selenium dioxide rSeO 1.607 1.552 -0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.496 -0.054
BrF Bromine monofluoride rFBr 1.759 1.705 -0.054
C3H8O2 1,3-Propanediol rCH 1.140 1.087 -0.053
C6H5OCH3 Anisole rCO 1.399 1.346 -0.053
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560 1.507 -0.053
SeO Selenium monoxide rSeO 1.639 1.587 -0.053
C3H5Cl3 Propane, 1,2,3-trichloro- rCH 1.131 1.078 -0.053
SO2Cl2 Sulfuryl chloride rSO 1.443 1.391 -0.052
O2+ diatomic oxygen cation rOO 1.116 1.064 -0.052
CH3CH2NH2 Ethylamine rNH 1.052 1.000 -0.052
SeO Selenium monoxide rSeO 1.639 1.588 -0.052
C5H8O Methyl cyclopropyl ketone rCH 1.126 1.075 -0.051
C2H3N3 1H-1,2,4-Triazole rCN 1.377 1.326 -0.051
CuO Copper Monoxide rCuO 1.724 1.674 -0.051
94 molecules.