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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 G4

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 2.803 0.979
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.371 0.941
H2ONH3 Water Ammonia Dimer rNH 2.983 2.066 -0.917
ONNO NO dimer rNN 2.236 1.588 -0.648
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
Ne2 Neon dimer rNeNe 3.100 2.639 -0.461
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
C4H6O2 2,3-Butanedione rCH 1.114 1.552 0.438
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
Al2 Aluminum diatomic rAlAl 2.701 3.031 0.330
C4H8O2 1,3-Dioxane rCH 1.095 1.399 0.304
N2O3 Dinitrogen trioxide rNN 1.864 1.672 -0.192
Si2 Silicon diatomic rSiSi 2.246 2.060 -0.186
Al2 Aluminum diatomic rAlAl 2.701 2.517 -0.184
CH3CH2O Ethoxy radical rCC 1.521 1.380 -0.141
AlN Aluminum nitride rNAl 1.786 1.682 -0.105
P2+ phosphorus dimer cation rPP 1.986 1.882 -0.104
N2O4 Dinitrogen tetroxide rNN 1.782 1.679 -0.103
B2 Boron diatomic rBB 1.590 1.500 -0.090
NO3 Nitrogen trioxide rNO 1.238 1.327 0.089
NO3 Nitrogen trioxide rNO 1.238 1.327 0.089
FNO Nitrosyl fluoride rNF 1.512 1.430 -0.082
B2 Boron diatomic rBB 1.590 1.508 -0.082
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
CO Carbon monoxide rCO 1.128 1.206 0.078
BC boron monocarbide rBC 1.491 1.420 -0.072
FNO3 Fluorine nitrate rNO 1.507 1.438 -0.069
He2+ helium dimer cation rHeHe 1.081 1.149 0.068
S2Cl2 Disulfur dichloride rSS 1.931 1.998 0.067
C2 Carbon diatomic rCC 1.243 1.308 0.066
BN boron nitride rBN 1.325 1.265 -0.060
GaCl3 Gallium trichloride rClGa 2.180 2.122 -0.058
HNO2 Nitrous acid rNO 1.442 1.385 -0.057
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.524 -0.056
PCl5 Phosphorus pentachloride rPCl 2.214 2.159 -0.055
NaLi lithium sodium rLiNa 2.889 2.944 0.055
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.346 -0.054
Na2 Sodium diatomic rNaNa 3.079 3.132 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
44 molecules.