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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.230 4.802
N2O3 Dinitrogen trioxide rNO 1.142 3.417 2.275
C6H8 1,3-Cyclohexadiene rCC 1.521 3.397 1.876
C12H8 biphenylene rCC 1.370 2.889 1.519
C6H8 1,3-Cyclohexadiene rCH 1.090 2.452 1.362
N2O3 Dinitrogen trioxide rNO 1.202 2.518 1.316
C6H8 1,3-Cyclohexadiene rCH 1.100 2.246 1.146
C12H8 biphenylene rCC 1.372 2.447 1.075
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.357 0.927
C6H8 1,3-Cyclohexadiene rCC 1.466 2.207 0.741
N2O3 Dinitrogen trioxide rNN 1.864 1.138 -0.726
N2O3 Dinitrogen trioxide rNO 1.217 1.800 0.583
C6H8 1,3-Cyclohexadiene rCC 1.536 1.091 -0.445
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
Ne2 Neon dimer rNeNe 3.100 3.478 0.378
Mg2 Magnesium diatomic rMgMg 3.891 3.590 -0.300
Mg2 Magnesium diatomic rMgMg 3.891 3.590 -0.300
C6H8 1,3-Cyclohexadiene rCC 1.349 1.090 -0.259
CH3CH2O Ethoxy radical rCC 1.521 1.364 -0.157
C12H8 biphenylene rCC 1.524 1.421 -0.103
ClFO3 Perchloryl fluoride rFCl 1.598 1.689 0.091
Si2 Silicon diatomic rSiSi 2.246 2.166 -0.080
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
CO Carbon monoxide rCO 1.128 1.203 0.074
C12H8 biphenylene rCC 1.432 1.505 0.073
SO2F2 Sulfuryl fluoride rFS 1.530 1.598 0.068
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.514 -0.066
B2 Boron diatomic rBB 1.590 1.655 0.065
AlCl Aluminum monochloride rAlCl 2.130 2.194 0.064
HClO4 perchloric acid rOCl 1.404 1.467 0.063
BHCl2 Borane, dichloro- rBH 1.130 1.192 0.062
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
F2SO Thionyl Fluoride rFS 1.585 1.646 0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
HClO4 perchloric acid rOCl 1.641 1.700 0.059
PF3 Phosphorus trifluoride rPF 1.561 1.620 0.059
SiF2 Silicon difluoride rFSi 1.590 1.648 0.058
PCl5 Phosphorus pentachloride rPCl 2.214 2.156 -0.058
BN boron nitride rBN 1.325 1.268 -0.057
SiF silicon monofluoride rSiF 1.604 1.661 0.057
Be2 Beryllium diatomic rBeBe 2.460 2.517 0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.821 0.056
H2SO4 Sulfuric acid rSO 1.574 1.629 0.055
ClFO3 Perchloryl fluoride rClO 1.400 1.455 0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.521 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
SiH3F monofluorosilane rSiF 1.595 1.649 0.054
PF phosphorus monofluoride rPF 1.593 1.646 0.053
F3PO Phosphoryl fluoride rPF 1.524 1.577 0.053
C2H6O2S Dimethyl sulfone rSO 1.431 1.484 0.053
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.053
OClO Chlorine dioxide rClO 1.470 1.521 0.051
55 molecules.