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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 6.212 4.784
C12H8 biphenylene rCC 1.370 2.879 1.509
C12H8 biphenylene rCC 1.372 2.439 1.067
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.350 0.920
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
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 1.525 0.412
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.522 0.409
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 1.397 0.302
Mg2 Magnesium diatomic rMgMg 3.891 3.599 -0.292
Mg2 Magnesium diatomic rMgMg 3.891 3.599 -0.292
FO2 Dioxygen monofluoride rFO 1.649 1.864 0.215
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
ZnS Zinc sulfide rSZn 2.046 2.145 0.098
Si2 Silicon diatomic rSiSi 2.246 2.153 -0.093
ClFO3 Perchloryl fluoride rFCl 1.598 1.679 0.081
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 1.513 -0.067
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.067
Li2 Lithium diatomic rLiLi 2.673 2.737 0.064
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
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
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 1.521 -0.055
He2+ helium dimer cation rHeHe 1.081 1.136 0.055
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.345 -0.055
ClNO2 Nitryl chloride rNCl 1.840 1.894 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.183 0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
ClS2 Sulfur chloride rSCl 2.071 2.123 0.052
B2 Boron diatomic rBB 1.590 1.642 0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
PCl5 Phosphorus pentachloride rPCl 2.214 2.163 -0.051
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.355 -0.050
SOCl2 thionyl chloride rSCl 2.076 2.126 0.050
52 molecules.