return to home page

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 B3LYPultrafine/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
FO2 Dioxygen monofluoride rFO 1.649 2.999 1.350
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 3.060 1.236
Mg2 Magnesium diatomic rMgMg 3.891 2.683 -1.208
H2ONH3 Water Ammonia Dimer rNH 2.983 1.969 -1.014
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.372 0.942
ONNO NO dimer rNN 2.236 1.589 -0.647
Be2 Beryllium diatomic rBeBe 2.460 1.939 -0.521
C4H6O2 2,3-Butanedione rCH 1.114 1.555 0.441
C4H6O2 2,3-Butanedione rCH 1.114 1.555 0.441
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
Ne2 Neon dimer rNeNe 3.100 2.708 -0.392
Al2 Aluminum diatomic rAlAl 2.701 3.030 0.329
C4H8O2 1,3-Dioxane rCH 1.095 1.401 0.306
Si2 Silicon diatomic rSiSi 2.246 2.061 -0.185
N2O3 Dinitrogen trioxide rNN 1.864 1.681 -0.183
Al2 Aluminum diatomic rAlAl 2.701 2.521 -0.181
CH3CH2O Ethoxy radical rCC 1.521 1.380 -0.141
P2+ phosphorus dimer cation rPP 1.986 1.882 -0.104
AlN Aluminum nitride rNAl 1.786 1.690 -0.096
N2O4 Dinitrogen tetroxide rNN 1.782 1.689 -0.093
NO3 Nitrogen trioxide rNO 1.238 1.329 0.091
NO3 Nitrogen trioxide rNO 1.238 1.329 0.091
B2 Boron diatomic rBB 1.590 1.500 -0.090
B2 Boron diatomic rBB 1.590 1.516 -0.074
FNO Nitrosyl fluoride rNF 1.512 1.440 -0.072
S2Cl2 Disulfur dichloride rSS 1.931 2.000 0.069
He2+ helium dimer cation rHeHe 1.081 1.148 0.067
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.097 0.066
FNO3 Fluorine nitrate rNO 1.507 1.441 -0.066
Ne2+ Neon dimer cation rNeNe 1.765 1.830 0.065
BN boron nitride rBN 1.325 1.261 -0.064
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
C2 Carbon diatomic rCC 1.243 1.301 0.059
HNO2 Nitrous acid rNO 1.442 1.385 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
NaLi lithium sodium rLiNa 2.889 2.943 0.054
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.831 0.050
HCF Fluoromethylene rCH 1.138 1.088 -0.050
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
40 molecules.