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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 mPW1PW91/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.208 4.780
C5H8 1,4-Pentadiene rCH 1.110 5.566 4.456
C5H8 1,4-Pentadiene rCC 1.511 4.733 3.222
C5H8 1,4-Pentadiene rCC 1.339 3.541 2.202
C12H8 biphenylene rCC 1.370 2.880 1.510
C12H8 biphenylene rCC 1.372 2.439 1.067
Ne2 Neon dimer rNeNe 3.100 2.528 -0.572
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.526 0.413
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.522 0.409
Al2 Aluminum diatomic rAlAl 2.701 3.021 0.320
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.313
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.313
C4H8O2 1,3-Dioxane rCH 1.095 1.394 0.299
Al2 Aluminum diatomic rAlAl 2.701 2.477 -0.224
Si2 Silicon diatomic rSiSi 2.246 2.051 -0.195
CH3CH2O Ethoxy radical rCC 1.521 1.359 -0.162
AlN Aluminum nitride rNAl 1.786 1.666 -0.121
K2 Potassium dimer rKK 3.905 4.025 0.120
FO2 Dioxygen monofluoride rFO 1.649 1.532 -0.117
C12H8 biphenylene rCC 1.524 1.418 -0.106
CuO Copper Monoxide rCuO 1.724 1.633 -0.091
CuCl Copper monochloride rCuCl 2.051 1.961 -0.091
CuF Copper monofluoride rCuF 1.745 1.659 -0.086
PCl5 Phosphorus pentachloride rPCl 2.214 2.131 -0.083
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
Li2 Lithium diatomic rLiLi 2.673 2.752 0.079
CaH Calcium monohydride rHCa 2.003 2.081 0.079
CaH Calcium monohydride rHCa 2.003 2.081 0.079
GaCl3 Gallium trichloride rClGa 2.180 2.107 -0.073
BC boron monocarbide rBC 1.491 1.418 -0.073
CO Carbon monoxide rCO 1.128 1.201 0.073
N2O3 Dinitrogen trioxide rNN 1.864 1.794 -0.070
CaCl calcium monochloride rClCa 2.437 2.507 0.070
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
C12H8 biphenylene rCC 1.432 1.501 0.069
As4 Arsenic tetramer rAsAs 2.435 2.367 -0.068
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
C2 Carbon diatomic rCC 1.243 1.307 0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
FNO Nitrosyl fluoride rNF 1.512 1.451 -0.061
BN boron nitride rBN 1.325 1.265 -0.060
BN boron nitride rBN 1.325 1.265 -0.060
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.342 -0.058
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.522 -0.054
Be2 Beryllium diatomic rBeBe 2.460 2.513 0.053
C5H8O 2H-Pyran, 3,4-dihydro- rCO 1.405 1.352 -0.053
B2 Boron diatomic rBB 1.590 1.643 0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
N2O4 Dinitrogen tetroxide rNN 1.782 1.730 -0.052
He2+ helium dimer cation rHeHe 1.081 1.131 0.050
H2O2 Hydrogen peroxide rOO 1.475 1.425 -0.050
56 molecules.