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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 B1B95/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.210 4.782
C12H8 biphenylene rCC 1.370 2.883 1.513
C2H6O2 1,2-Ethanediol rOH 0.950 2.088 1.138
C12H8 biphenylene rCC 1.372 2.441 1.069
Ne2 Neon dimer rNeNe 3.100 4.055 0.955
C2H6O2 1,2-Ethanediol rCO 1.420 2.355 0.935
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.351 0.921
C2H6O2 1,2-Ethanediol rCH 1.093 1.956 0.863
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
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 3.018 0.316
Be2 Beryllium diatomic rBeBe 2.460 2.149 -0.311
ONNO NO dimer rNN 2.236 1.931 -0.305
C4H8O2 1,3-Dioxane rCH 1.095 1.397 0.302
Mg2 Magnesium diatomic rMgMg 3.891 3.667 -0.224
Mg2 Magnesium diatomic rMgMg 3.891 3.667 -0.224
Al2 Aluminum diatomic rAlAl 2.701 2.480 -0.221
Si2 Silicon diatomic rSiSi 2.246 2.049 -0.197
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
CaCl calcium monochloride rClCa 2.437 2.563 0.126
C12H8 biphenylene rCC 1.524 1.416 -0.108
AlN Aluminum nitride rNAl 1.786 1.682 -0.105
Be2 Beryllium diatomic rBeBe 2.460 2.539 0.079
CO Carbon monoxide rCO 1.128 1.206 0.078
NaK Sodium Potassium rNaK 3.589 3.513 -0.076
ClFO3 Perchloryl fluoride rFCl 1.598 1.673 0.075
GaCl3 Gallium trichloride rClGa 2.180 2.106 -0.074
Li2 Lithium diatomic rLiLi 2.673 2.743 0.070
Li2 Lithium diatomic rLiLi 2.673 2.743 0.070
PCl5 Phosphorus pentachloride rPCl 2.214 2.145 -0.069
BC boron monocarbide rBC 1.491 1.422 -0.069
C12H8 biphenylene rCC 1.432 1.500 0.068
Be2 Beryllium diatomic rBeBe 2.460 2.528 0.068
C2 Carbon diatomic rCC 1.243 1.310 0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
He2+ helium dimer cation rHeHe 1.081 1.146 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
K2 Potassium dimer rKK 3.905 3.970 0.065
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
Ne2+ Neon dimer cation rNeNe 1.765 1.824 0.059
B2 Boron diatomic rBB 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.648 0.058
B2 Boron diatomic rBB 1.590 1.648 0.058
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.343 -0.057
BN boron nitride rBN 1.325 1.269 -0.056
BHCl2 Borane, dichloro- rBH 1.130 1.185 0.055
C5H10 2-Pentene, (E)- rCC 1.576 1.521 -0.055
BN boron nitride rBN 1.325 1.271 -0.054
52 molecules.