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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 mPW1PW91/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.213 4.785
C12H8 biphenylene rCC 1.370 2.878 1.508
C12H8 biphenylene rCC 1.372 2.439 1.067
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.348 0.918
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
C4H6O2 2,3-Butanedione rCH 1.114 1.546 0.432
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.524 0.411
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.521 0.408
Al2 Aluminum diatomic rAlAl 2.701 3.051 0.350
Ne2 Neon dimer rNeNe 3.100 2.764 -0.336
C4H8O2 1,3-Dioxane rCH 1.095 1.396 0.301
Mg2 Magnesium diatomic rMgMg 3.891 3.597 -0.294
Mg2 Magnesium diatomic rMgMg 3.891 3.597 -0.294
Al2 Aluminum diatomic rAlAl 2.701 2.479 -0.222
FO2 Dioxygen monofluoride rFO 1.649 1.861 0.212
Si2 Silicon diatomic rSiSi 2.246 2.049 -0.197
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
K2 Potassium dimer rKK 3.905 4.025 0.120
AlN Aluminum nitride rNAl 1.786 1.675 -0.112
C12H8 biphenylene rCC 1.524 1.417 -0.107
LiO lithium oxide rLiO 1.688 1.587 -0.101
He2+ helium dimer cation rHeHe 1.081 1.180 0.099
ZnS Zinc sulfide rSZn 2.046 2.145 0.098
Si2 Silicon diatomic rSiSi 2.246 2.152 -0.094
ClFO3 Perchloryl fluoride rFCl 1.598 1.678 0.080
Ne2+ Neon dimer cation rNeNe 1.765 1.841 0.076
BC boron monocarbide rBC 1.491 1.416 -0.075
B2 Boron diatomic rBB 1.590 1.518 -0.072
B2 Boron diatomic rBB 1.590 1.518 -0.072
C12H8 biphenylene rCC 1.432 1.502 0.070
CO Carbon monoxide rCO 1.128 1.198 0.070
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.512 -0.068
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.067
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
BN boron nitride rBN 1.325 1.262 -0.063
BN boron nitride rBN 1.325 1.262 -0.063
Li2 Lithium diatomic rLiLi 2.673 2.736 0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.487 -0.063
C2 Carbon diatomic rCC 1.243 1.304 0.062
BrF5 bromine pentafluoride rFBr 1.689 1.747 0.058
Be2 Beryllium diatomic rBeBe 2.460 2.516 0.056
C5H10 2-Pentene, (E)- rCC 1.576 1.520 -0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
ClNO2 Nitryl chloride rNCl 1.840 1.894 0.054
B2 Boron diatomic rBB 1.590 1.643 0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
ClS2 Sulfur chloride rSCl 2.071 2.123 0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
PCl5 Phosphorus pentachloride rPCl 2.214 2.163 -0.051
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.349 -0.051
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.354 -0.051
SOCl2 thionyl chloride rSCl 2.076 2.126 0.050
HCF Fluoromethylene rCH 1.138 1.088 -0.050
55 molecules.