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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 B1B95/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.207 4.779
C12H8 biphenylene rCC 1.370 2.880 1.510
C12H8 biphenylene rCC 1.372 2.439 1.067
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.349 0.919
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
C4H6O2 2,3-Butanedione rCH 1.114 1.539 0.425
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 1.520 0.407
Al2 Aluminum diatomic rAlAl 2.701 3.028 0.327
C4H8O2 1,3-Dioxane rCH 1.095 1.396 0.301
ONNO NO dimer rNN 2.236 1.953 -0.283
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
B2 Boron diatomic rBB 1.590 1.469 -0.121
B2 Boron diatomic rBB 1.590 1.469 -0.121
CaCl calcium monochloride rClCa 2.437 2.553 0.117
CaH Calcium monohydride rHCa 2.003 2.115 0.113
CaH Calcium monohydride rHCa 2.003 2.113 0.111
AlN Aluminum nitride rNAl 1.786 1.677 -0.109
C12H8 biphenylene rCC 1.524 1.416 -0.108
Ne2 Neon dimer rNeNe 3.100 2.994 -0.106
FO2 Dioxygen monofluoride rFO 1.649 1.554 -0.095
CuO Copper Monoxide rCuO 1.724 1.629 -0.095
Be2 Beryllium diatomic rBeBe 2.460 2.554 0.094
CO Carbon monoxide rCO 1.128 1.208 0.080
CuF Copper monofluoride rCuF 1.745 1.665 -0.080
NaK Sodium Potassium rNaK 3.589 3.513 -0.076
BC boron monocarbide rBC 1.491 1.420 -0.071
PCl5 Phosphorus pentachloride rPCl 2.214 2.143 -0.071
Li2 Lithium diatomic rLiLi 2.673 2.742 0.069
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.068
Li2 Lithium diatomic rLiLi 2.673 2.741 0.068
B2 Boron diatomic rBB 1.590 1.522 -0.068
B2 Boron diatomic rBB 1.590 1.522 -0.068
C12H8 biphenylene rCC 1.432 1.500 0.068
C2 Carbon diatomic rCC 1.243 1.310 0.067
He2+ helium dimer cation rHeHe 1.081 1.146 0.065
K2 Potassium dimer rKK 3.905 3.970 0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.515 -0.065
CaF Calcuium monofluoride rFCa 1.967 2.030 0.063
CH3CHNOH Acetaldoxime rCC 1.550 1.488 -0.062
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.343 -0.057
BN boron nitride rBN 1.325 1.268 -0.057
ClFO3 Perchloryl fluoride rFCl 1.598 1.654 0.056
C5H10 2-Pentene, (E)- rCC 1.576 1.520 -0.056
BN boron nitride rBN 1.325 1.270 -0.055
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
B2 Boron diatomic rBB 1.590 1.644 0.054
B2 Boron diatomic rBB 1.590 1.643 0.053
CuCl Copper monochloride rCuCl 2.051 1.998 -0.053
56 molecules.