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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.228 4.800
C12H8 biphenylene rCC 1.370 2.888 1.518
C12H8 biphenylene rCC 1.372 2.447 1.075
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.351 0.921
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
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 3.056 0.355
C4H8O2 1,3-Dioxane rCH 1.095 1.397 0.302
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.298
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
Al2 Aluminum diatomic rAlAl 2.701 2.495 -0.206
Si2 Silicon diatomic rSiSi 2.246 2.067 -0.179
CH3CH2O Ethoxy radical rCC 1.521 1.361 -0.160
C12H8 biphenylene rCC 1.524 1.421 -0.103
AlN Aluminum nitride rNAl 1.786 1.692 -0.094
ClFO3 Perchloryl fluoride rFCl 1.598 1.682 0.084
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
CO Carbon monoxide rCO 1.128 1.205 0.077
C12H8 biphenylene rCC 1.432 1.505 0.073
C2 Carbon diatomic rCC 1.243 1.314 0.071
SO2F2 Sulfuryl fluoride rFS 1.530 1.598 0.068
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
BC boron monocarbide rBC 1.491 1.426 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
B2 Boron diatomic rBB 1.590 1.654 0.064
B2 Boron diatomic rBB 1.590 1.653 0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
Ne2+ Neon dimer cation rNeNe 1.765 1.827 0.062
SiF2 Silicon difluoride rFSi 1.590 1.651 0.060
PCl5 Phosphorus pentachloride rPCl 2.214 2.154 -0.060
BrF5 bromine pentafluoride rFBr 1.689 1.749 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
Be2 Beryllium diatomic rBeBe 2.460 2.519 0.059
PF+ phosphorus monofluoride cation rFP 1.500 1.559 0.059
HClO4 perchloric acid rOCl 1.404 1.461 0.057
SiF silicon monofluoride rSiF 1.604 1.661 0.057
PF3 Phosphorus trifluoride rPF 1.561 1.617 0.056
F3PO Phosphoryl fluoride rPF 1.524 1.580 0.056
C5H10 2-Pentene, (E)- rCC 1.576 1.520 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
AlCl Aluminum monochloride rAlCl 2.130 2.186 0.056
BN boron nitride rBN 1.325 1.270 -0.055
BN boron nitride rBN 1.325 1.270 -0.055
SF4 Sulfur tetrafluoride rSF 1.545 1.600 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
ClNO2 Nitryl chloride rNCl 1.840 1.895 0.055
F2SO Thionyl Fluoride rFS 1.585 1.640 0.055
SiF4 Silicon tetrafluoride rSiF 1.554 1.608 0.054
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.054
SiH3F monofluorosilane rSiF 1.595 1.648 0.054
H2SO4 Sulfuric acid rSO 1.574 1.627 0.053
HClO4 perchloric acid rOCl 1.641 1.693 0.052
PF5 Phosphorus pentafluoride rPF 1.534 1.585 0.051
AlF Aluminum monofluoride rAlF 1.654 1.705 0.051
58 molecules.